Production  scientifique

Andreas  Savin

    Section 13
    Laboratoire de Chimie Théorique
    UMR 7616
    CNRS et Université Pierre et Marie Curie

17/06/2022

Publications

Liste  complète

[1] Aplicatii  in chimie ale metodelor  semiempirice  de orbitali  moleculari,
S.Moldoveanu,   A.Savin,
Editura  Academiei,  Bucarest, 1980 .

[2] On the stability of aromatic hydrocarbons.  IV. On the linearity of  the delocalization  energy  relationships,
V. E. Sahini, A. Savin,
Rev. Roum. Chim. 22, 39 (1977).

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[3] On the stability of aromatic  hydrocarbons.  V. Use of localized orbitals in delocalization  energy  relationships,
V. E. Sahini, A. Savin,
Rev. Roum. Chim. 24, 165 (1979).

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[4]  CNDOSW.  A  program  for  semiempirical all-valence calculations,
A. Savin, S. Moldoveanu,
Computer  Program  Exchange  1, Mars 1980.

[5] On  a  possible  improvement  of  localized  molecular  orbitals,
V. E. Sahini, A. Savin,
Chem. Phys. Letters 69, 514 (1980).

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[6] On the use of atom-localized molecular  orbitals,
V. E. Sahini, A. Savin,
Z. Naturf. 36 a, 415 (1981).

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[7] The  correlated  electron  density of the Li atom - a test for density  functionals  and  semiempirical  pseudopotentials,
A. Savin, U. Wedig, H. Stoll, H.  Preuss,
Chem. Phys. Letters 92, 503 (1982).

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[8] On the use of  empirical  correlation  potential  calculations  for single-valence-electron systems,
A. Savin, H. Stoll, H. Preuss,
Arbeitsber. Inst. Theor. Chem. Universität Stuttgart 24, 19 (1983).

[9] Relativistic effects on  the  contribution  of  local-spin-densit correlation energy to ionization  potentials,
A. Savin, P. Schwerdtfeger, H. Preuss, H. Silberbach, H. Stoll,
Chem. Phys. Letters 98, 226 (1983).

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[10] The  correlated  electron  density of alkali  atoms: pseudopotential  and  density  functional  results,
A. Savin, M. Dolg, H. Stoll, H. Preuss, J. Flesch,
Chem. Phys. Letters 100, 455 (1983).

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[11] Pair correlation energies and local spin-density functionals,
A. Savin, H. Stoll, H. Preuss,
dans: J. P. Dahl, J. Avery, eds.,
Local  density  approximations  in quantum  chemistry  and solid state physics,
Plenum, New York, 1984, p. 263.

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[12] Molecular  correlation  energies  obtained  with  a  nonlocal  density  functional,
A. Savin, U. Wedig, H. Preuss, H. Stoll, Phys. Rev. Letters  53, 2087 (1984).

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[13] Density functionals  for correlation  energies  of  atoms  and  molecules,
H. Stoll, A. Savin,
dans: R. M. Dreizler, J. da Providencia, eds.,
Density  functional  methods  in  physics,
Plenum,  New York, 1985, p. 177.

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[14]  An  application  of  correlation  energy  density  functionals  to atoms and  molecules,
A. Savin, H. Stoll, H. Preuss,
Theor. Chim. Acta  70, 407 (1986).

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[15]  Non-local  effects  on  atomic and molecular correlation  energies studied  with  a  gradient-corrected density  functional,
A. Savin, H.  Preuss, H.  Stoll,
dans: R. Erdahl, V. H. Smith, Jr., eds.,
Density  matrices  and  density  functionals,
Reidel, Dordrecht, 1987, p. 457.

[16]  Why  are caesium  clusters  more  difficult  to  ionize  than  their monoxides?
A. Savin, H. Preuss, H. Stoll,
Rev.  Roum.  Chim.  32,  1069 (1987).

[17] Pseudopotential calculations  on  alkalisilicide  clusters  with  publications_1.gif and  publications_2.gif backbones,
A. Savin, K. Vogel, H. Preuss, H. Stoll, R. Nesper, H-G. von Schnering,
J. Am. Chem. Soc. 110, 373 (1988).

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[18]  Influence of substituents  on bond  lengths,
H. Hayd, A. Savin, H. Preuss, H. Stoll, G. Becker,
J. Mol. Struct. (Theochem)  165, 87 (1988).

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[19]  Atomic  correlation  energy  differences  by  means  of  a  polarization  potential,
P. Fuentealba, H. Stoll, A. Savin,
Phys. Rev.  A  38,  483 (1988).

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[20]  A combined  density  functional  and  configuration  interaction  method,  
A. Savin,
Int. J. Quantum Chem. S22, 59 (1988).

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[21]  Energy-adjusted pseudopotentials for rare earth elements,
M. Dolg, H. Stoll, A. Savin, H. Preuss,
Theor. Chim. Acta  75, 173 (1989).

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[22]  Changes  in  L-Shell  correlation  energies  with  a  combined  density  functional  and configuration  interaction  method,
A. Savin,
J. chim. phys. 84, 757 (1989).

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[23]  Comparative  study  of  spectroscopic  properties  of  some indium, tin and  antimony  compounds,
G. Igel-Mann, C. Feller, H.-J. Flad, A. Savin, H. Stoll, H. Preuss,
Mol. Phys. 68, 209 (1989).

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[24] Electron  affinities of  alkaline-earth atoms  by  means  of  different  density  functionals,
P. Fuentealba, A. Savin, H. Stoll, H. Preuss,
Phys. Rev. A 40, 2163 (1989).

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[25]  Pseudopotential  study of rare earth compounds,
M. Dolg, H. Stoll, A. Savin, H. Preuss,
dans: R. Carbo, ed.,
Quantum chemistry: Basic aspects, basic trends,
Elsevier, Amsterdam, 1989, p. 265.

[26]  Results obtained  with the correlation  energy  density  functionals  of Becke  and  Lee, Yang  and  Parr,
B. Miehlich, A.Savin, H. Stoll, H. Preuss,
Chem. Phys. Letters, 157, 200 (1989).

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[27]  Electron  affinities of alkaline-earth-metal atoms,
P. Fuentealba, A. Savin, H. Stoll, H. Preuss,
Phys. Rev. A 41 , 1238 (1990).

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[28]   Pseudopotential  investigations  on  the molecules  publications_3.gif, publications_4.gif and publications_5.gif,
W. Plass, A. Savin, H. Stoll, H.Preuss, R. Nesper, H. G. von Schnering,
Inorg. Chem. 29, 860 (1990).

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[29]  Ein  neuer  Blick  auf  die  Elektronenlokalisierung  , A New Look at Electron Localization,
A. Savin, A. D. Becke, J. Flad, R.Nesper, H.  Preuss, H. G. von Schnering,
Angew. Chem. 103, 421 (1991),
Angew. Chem. Int. Ed. Engl.  30, 409 (1991).

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[30] Correlation contributions  from density  functionals,
A. Savin,
dans: J.K. Labanowski, J.W. Andzelm, eds.,
Density  functional  methods  in chemistry,
Springer-Verlag, New York, 1991, p. 213.

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[31]  Contribution  to  electron  density  analysis. I. Shell  structure of atoms,
M. Kohout, A. Savin, H.  Preuss,
J. Chem. Phys. 95, 1928 (1991).

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[32]   Zur Bindung  in Carbosilanen,  On the Bonding  in Carbosilanes,
A. Savin, H.-J. Flad, J. Flad, H. Preuss, H.G. von Schnering,
Angew. Chem.   104, 185 (1992),
Angew. Chem. Int. Ed. Engl. 31, 185 (1992).

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[33]   Die Elektronenlokalisierung  in den  Festkörperstrukturen   der Elemente: die Diamantstruktur,
Electron  Localization  in the Solid-State Structures  of  the Elements: the Diamond  Structure,
A. Savin, O. Jepsen, J. Flad, O.K. Andersen,H. Preuss, H.G. von Schnering,
Angew. Chem.   104, 187 (1992);
Angew. Chem. Int. Ed. Engl. 31, 187 (1992).

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[34]   Theoretische  Untersuchungen   an Verbindungen   von  Elementen  der  Gruppen  IIIa, IVa  und  Va,
G. Igel-Mann, A. Savin, H. Preuss,
dans: B. Krebs (ed.)
Unkonventionelle   Wechselwirkungen   in  der  Chemie  metallischer  Elemente
VCH, Weinheim, 1992, p. 3.

[35]  Correlation  contributions  to  first  ionization  potentials  of  first-row atoms, hydrides and dimers   obtained  with  the gradient   corrected  GGA91  density  functionals,
R. Merkle, A. Savin, H. Preuss,
Chem. Phys. Letters 194, 32 (1992).

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[36]   Reduction  of computational  effort in quantum  Monte Carlo calculations  with pseudopotentials   through  a change  of  the projection  operators,
H.-J. Flad, A. Savin, H. Preuss,
J. Chem. Phys.  97, 459 (1992).

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[37]   Singly  ionized  first-row dimers  and  hydrides  calculated  with  the fully numerical  density-functional  program  NUMOL,
R. Merkle, A. Savin, H. Preuss,
J. Chem. Phys.  97, 9216 (1992).

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[38]   Die Elektronen-Lokalisierungs-Funktion in closo-Bor-Clustern,
A. Burkhardt, U. Wedig, H.G. von Schnering, A. Savin,
Z. anorg. allg. Chem. 619, 437 (1993).

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[39]   Bond  polarity  in solids as shown  by the electron  localization  function.
M. Kohout, A. Savin, J. Flad, H. Preuss, H.G. von Schnering,
dans: M. Doyama, J. Kihara, M. Tananka, R. Yamammoto,  eds.,
Computer Aided Innovation of New Matrials II,
Elsevier, Amsterdam, 1993, p. 201.

[40] A test for the Wilson-Levy correlation  energy  functional,
P. Fuentealba, A. Savin,
Chem. Phys. Letters 217, 566 (1994).

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[41]   A systemetic  study on the fixed-node and  localization  error  in quantum  Monte Carlo calulations  with pseudopotentials   for group  III elements.
H.-J. Flad, A. Savin, M. Schultheiss, A. Nicklass, H. Preuss,
Chem. Phys. Letters 222, 274 (1994).

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[42]  Classification  of chemical  bonds  based  on  topological  analysis  of electron  localization  functions,
B. Silvi, A. Savin,
Nature 371, 683 (1994).

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[43]  Chemical  bonds  in minerals: topological  analysis of  the electron localization  function,
B. Silvi, A. Savin,
Mineralogical Magazine 58A, 842 (1994).

[44]  Localization  of Electrons  in Intermetallic  Phases  Containing  Aluminum
U. Häussermann, S. Wengert, P. Hofmann, A. Savin, O. Jepsen, R. Nesper,
Angew. Chem. 106, 2147 (1994),
Angew. Chem. Int. Ed. 33, 2069 (1994).

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[45]  Transfer of electron  correlation  from an electron  gas to inhomogeneous  systems  via Jastrow  factors,
H.-J. Flad, A. Savin,
Phys. Rev. A 50, 3742 (1994).

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[46]   Characterization  of  the Bonding  in publications_6.gif and  publications_7.gif from  a  Topological  Ananlysis  of  the Electron Localization  Function,
B. Silvi, A. Savin, J.Y. Kempf, H.G. von Schnering,
Bull. Pol. Acad. Sci. 42, 413 (1994).

[47]  Darstellung  und schwingungsspektroskopische   Untersuchung  von publications_8.gif  und  publications_9.gif Kristallstruktur  und  theoretische  Untersuchung  der  Molekülstruktur  von  publications_10.gif.
H.Binder, I.Duttlinger, H.Loos, K.Locke, A.Pfitzner, H.J.Flad, A.Savin,M.Kohout,
Z. anorg. allg. Chem. 621, 400 (1995).

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[48]  Extension  of  the local-spin-density exchange-correlation  approximation  to multiplet states.
A.D. Becke, A. Savin, H. Stoll,
Theor. Chim. Acta, 91, 147 (1995).

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[49]  Escaping  the symmetry dilemma  through  a  pair-density interpretation of spin-density functional  theory.
J.P. Perdew, A. Savin, K. Burke,
Phys. Rev. A 51, 4531 (1995)           

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[50]  Expression  of the exact  electron-correlation-energy density  functional  in terms of first-order density matrices.
A. Savin,
Phys. Rev. A 52, R1805 (1995).   

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[51]  A new Jastrow  factor for atoms and  molecules, using two-electron systems  as a guiding principle.
H.-J. Flad, A. Savin,
J. Chem. Phys. 115, 691 (1995).   

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[52]  Density  functionals  for the Yukawa  electron-electron interaction.
A. Savin, H.-J. Flad,
Int. J. Quantum Chem. 56, 327 (1995).   

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[53]  An ab initio investigation  of  the molecules publications_11.gif, CuX,  publications_12.gif and publications_13.gif (X=Si, Ge and Sn),
W. Plass, H. Stoll, H. Preuss, A. Savin,
J. Mol. Structure (Theochem)  339, 67 (1995).   

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[54]   Pseudopotential   periodic  Hartree-Fock study of  publications_14.gif and publications_15.gif systems,
R. Llusar, A. Beltrán, J. Andrés, B. Silvi, A. Savin,
J. Phys. Chem. 99, 12483 (1995).   

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[55]  Generation  and characterization  of diphosphene  and  triphosphene  radical  anions. Computational studies on the structure and stability  of publications_16.gif,
H. Binder, B. Riegel, G. Heckmann, M. Moschenrosch, W. Kaim, H.-G. von Schnering, W. Höhnle, H.-J. Flad, A. Savin,
Inorg. Chem. 35, 2119 (1996).

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[56]  Topological  analysis  of  the electron  localization  function applied  to delocalized  bonds.
A. Savin, B. Silvi, F. Colonna,
Can. J. Chem. 74, 1088 (1996).

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[57]  Beyond  the Kohn-Sham determinant.
A. Savin,
dans: D. P. Chong, ed.,
Recent  Advances  in Density Functional Methods,
World Scientific, Singapore, 1995, p.129.

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[58]  Atomic  shell strucutre  and  electron  numbers.
M. Kohout, A. Savin,
Int. J. Quantum Chem. 60, 875 (1996).

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[59]  On degeneracy,  near-degeneracy and density  functional  theory ,
A. Savin,
dans: J. Seminario, ed.,
Recent  development  and  applications  of  Density  Functional  Theory,
Elsevier, Amsterdam, 1996, p. 327.

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[60]  On-Top Pair  Density  Interpretation  of  Spin-Density Functional  Theory,  with applications  to magnetism,
J. P. Perdew, M. Ernzerhof, K. Burke, A. Savin,
Int J. Quantum Chem. 61, 197 (1997).

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[61]  The nature of silicon-oxygen bonds  in silica polymorphs,
B. Silvi, A. Savin, F.R. Wagner,
dans: B. Silvi et P. D'Arco, eds.,
Modeling  of  minerals  and  silicated  materials,
Kluwer, Dordrecht, 1997, p. 179.

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[62]  A correlation-energy functional  for multideterminantal  wavefunctions,
B. Miehlich, H. Stoll, A. Savin,
Mol. Phys. 91, 527 (1997).

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[63]  Topologische  Bifurkationsanalyse:  Elektronenstruktur  von publications_17.gif , Topological  Bifurcation  Analysis: Electronic  Structure of  publications_18.gif,
D. Marx, A. Savin,
Angew. Chem. 109, 2168 (1997),Angew. Chem. Int. Ed. Engl. 36, 2077 (1997).

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[64] Chemische Bindung  anschaulich:  die Elektronen-Lokaliserungs-Funktion,
Th. F. Fässler, A. Savin,
Chemie in unserer Zeit 31, 110 (1997).

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[65]  Quantum  Monte Carlo calculations  with  multi-reference trial  wave  functions,
H.-J. Flad, M. Caffarel, A. Savin
dans: W. A. Lester, ed.,
Recent  advances  in quantum  Monte Carlo methods,
World Scientific, Singapore, 1997, p.73.

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[66] The analysis of "empty space" in the publications_19.gif structure,
Y. Grin, U. Wedig, F. Wagner, H.G. von Schnering, A. Savin,
Journal of Alloys and Compounds  255, 203 (1997).

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[67] Influence of  the core-valence separation  on the electron  localization  function,
M. Kohout, A. Savin,
J. Comp. Chem., 18, 1431 (1997).

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[68] Combining long-range configuration interaction with short-range density functionals,
T. Leininger, H. Stoll, H.-J. Werner, A. Savin,
Chem. Phys. Letters 275, 151 (1997).

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[69]  Die Elektronenlokalierungsfunktion   ELF, ELF: The Electron  Localization  Function,
A. Savin, R. Nesper, S. Wengert, Th. F. Fässler,
Angew. Chem., 109, 1892 (1997),
Angew. Chem. Int. Ed. Engl. 36, 1808 (1997).

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[70] Classification  topologique  des liaisons chimiques,
B. Silvi, A. Savin,
Lettres des Sciences Chimiques 63, 5 (1997).

[71]  Virtual  Space  Level  Shifting  and  Correlation  Energies,
J. Rey, A. Savin,
Int. J. Quantum Chemistry 69, 581 (1998).

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[72]  Relationship  of  Kohn-Sham eigenvalues  to excitation energies,
A. Savin, C.J. Umrigar, X. Gonze,
Chem. Phys. Letters 288, 391 (1998).

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[73]  Adiabatic  Coupling in the Helium  and  the Beryllium  Series,
A. Savin, F. Colonna, J.-M. Teuler,
dans: J.F. Dobson, G. Vignale et M.P. Das, eds.,
Electronic  Density  Functional  Theory: Recent  Progress  and  New Directions,
Plenum Press, New York, 1998, p.69.

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[74]   Are Unoccupied  Kohn-Sham Eigenvalues Related to Excitation Energies?,
C.J. Umrigar, A. Savin et X. Gonze
dans: J.F. Dobson, G. Vignale et M.P. Das, eds.,
Electronic  Density Functional  Theory: Recent  Progress  and  New  Directions,
Plenum Press, New York, 1998,  p.167.

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[75]  Analysis of the Delocalization  in the Topological  Theory  of  the Chemical  Bond,
S. Noury, F. Colonna, A. Savin, B. Silvi,
J. Mol. Structure (TheoChem)  450, 59 (1998).

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[76]  How malonaldehyde  bonds change  during  proton  transfer,
X. Krokidis, V. Goncalves, A. Savin, B. Silvi,
J. Phys. Chem. 102, 5065 (1998).

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[77] A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies,
B. Braïda, Ph. C. Hiberty, A. Savin,
J. Phys. Chem. A 104, 7872 (1998).

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[78] Correlation energies  for some two- and  four-electron systems  along the adiabatic  connection  in density  functional  theory,
F. Colonna et A. Savin, J. Chem. Phys. 110, 2828 (1999).

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[79]  Construction  of  an  accurate  self-interaction-corrected correlation  energy  functional  based  on  an electron  gas with a gap,
J. Krieger, J. Chen, G. Iafrate ,A. Savin,
dans: A. Gonis and N. Kioussis, eds.,
Electron Correlation and Material Properties,
Plenum, New York, 1999, p. 463.

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[80] The Electron  Localization  Function  (ELF) .  Description  of  the  PO Bond  in Phosphine  Oxide
D. B. Chesnut, A. Savin,
J. Am. Chem. Soc. 121, 2235 (1999).

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[81] Extrapolating  the Correlation Energy,
P. Y. Ayala, G.E. Scuseria, A. Savin,
Chem. Phys. Letters  307, 227, (1999).

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[82]  Correlation energy contributions  from low-lying states to density functionals  based on an electron gas  with a gap,
C. Gutle, A. Savin, J. Krieger, J. Chen,
Int. J. Quantum Chemistry  75, 885 (1999).

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[83] On the bonding in small group 12 clusters,
H.-J. Flad, F. Schautz, Y. Wang, M. Dolg, A. Savin,
Eur. Phys. J. D 6, 243 (1999).

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[84]  Local exchange-correlation energy  density functional  for monotonically  decaying  densities,
A. Savin, F. Colonna,
J. Mol. Structure (Theochem) 501-502, 39 (2000).

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[85]  On the electronic structure of (phosphino)(sylil)carbenes:   Single crystal X-ray diffraction  and ELF analyses,
T. Kato, H. Gornitzka, A. Barceiredo, A. Savin, G. Bertrand,
J. Am. Chem. Soc. 122, 998 (2000).

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[86]  Crystal  structures  and  pressure-induced redox  reaction of  publications_20.gif to publications_21.gif,
B. Schüpp, P. Heines, A. Savin, H.-L. Keller,
Inorg. Chem.  39, 732 (2000).

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[87]  Bounding  the extrapolated  correlation  energy  using Padé approximants,
S. Iyengar, G. Scuseria, A. Savin,
Int. J. Quantum Chemistry  79, 222 (2000).

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[88]   A spectral  analysis  of  the correlation  energy,
A. Savin, F. Colonna,
J. Molec. Structure (TheoChem)  527, 121 (2000).

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[89] Electronic  structure  and  bonding of the ground state of alkaline-earth-metal monoxides and carbides,
P. Fuentealba, A. Savin,
J. Phys. Chem. 104A, 10882 (2000)

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[90]  Correlation  energy  contributions  from  low-lying states to density  functionals  in the KLI  approximation,
C. Gutle, A. Savin, J.B. Krieger,   
New Trends in Quantum Systems in Chemistry and Physics (J. Maruani, C. Minot, R. McWeeny, Y.G. Smyers, S. Wilson, eds), vol.1, p. 25 (2001).

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[91]  Auf  der  Suche  nach  dem  Valenzstrich,
J. Flad, A. Savin,
CHEMKON 3, 126 (2001).

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[92]  Analysis  of  the linear response  function  along  the adiabatic  connection  from  the  Kohn-Sham to the correlated  system,
A. Savin, F. Colonna, M. Allavena,
J. Chem. Phys. 115, 6827 (2001).

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[93]  Bonding  analysis of hydrogenated  lithium clusters using the electron  localization  function  ELF,
P. Fuentealba, A. Savin,
J. Phys. Chem A 105, 11531 (2001).

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[94] Combining multideterminantal  wave functions  with density  functionals  to handle  near-degeneracy  in atoms and  molecules,
R. Pollet, A. Savin, T. Leininger, H. Stoll,
J. Chem. Phys. 116, 1250 (2002).

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[95]  Probability  distributions  and  valence  shells in  atoms,
A. Savin,
dans: K.D. Sen, ed.,
Reviews  of modern  quantum  chemistry: A celebration of the contributions  of  Robert  G.  Parr,
World  Scientific , Singapore, 2002, p.43.

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[96]  Coupled-cluster calculations  using local  potentials,
C. Gutle, J.L. Heully, J.B. Krieger, A. Savin,
Phys. Rev. A 66, 12504 (2002).

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PDF suppl. Tab.

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[97]  Validation  and  assesment  of an accurate  approach  to the correlation  problem  in density  functional  theory: the Krieger-Chen-Iafrate-Savin model,
J. Toulouse, A. Savin, C. Adamo,
J. Chem. Phys. 117, 10405 (2002).

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[98]  Exchange-correlation energies  and  correlation  holes  for some two- and  four electron  atoms  along an adiabatic  connection  in  density  functional  theory,
R. Pollet, F. Colonna, Th. Leininger, H. Stoll, H.-J. Werner, A. Savin,
Int. J. Quantum Chem. 91, 84 (2003).

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[99]  Electron  Probability  Distribution  in  AIM  and  ELF  Basins,
E. Chamorro, P. Fuentealba, A. Savin,
J. Comp. Chem.  24, 496 (2003).

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[100]   Adiabatic  connection   approach   to density  functional  theory  of electronic  systems,
A. Savin, F. Colonna, R. Pollet,
Int. J. Quantum Chem. 94, 166 (2003).

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[101]   Stories  about  Walter,
  A.Savin,
  dans :M. Scheffler and P. Weinberger, Eds.,
  Walter Kohn, Personal  Stories  and  Anecdotes  Told  by  Friends  and  Collaborators,  
Springer, Berlin, 2003, p. 212.

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[102]   Correlation  energy  per particle from the coupling constant  integration,
  F. Colonna, D. Maynau, A. Savin,
  Phys. Rev. A. 68, 12505 (2003)

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[103]  How electrons  guard  the space: Shape optimization  with  probability  distribution  criteria,
  E. Cancès, R. Keriven, F. Lodier , A. Savin,
  Theor. Chem. Acc. 111, 373 (2004).

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[104]  Hohenberg-Kohn theory including spin magnetism and magnetic fields,
  W. Kohn , A. Savin, C. Ullrich
  Intern. J. Quantum Chem. 100, 20 (2004).

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[105]  Short-Range Exchange-Correlation Energy of a Uniform Electron Gas with Modified Electron Electron Interaction,
  J. Toulouse, A. Savin, H.-J. Flad
  Intern. J. Quantum Chem. 100, 1047 (2004); arXiv cond-mat/0611559.

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[106]  Phase transition in iodine: a chemical picture,
  A. Savin,
  J. Phys. Chem. Solids  12, 2025 (2004).

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[107] Long-range—short-range separation of the electron-electron interaction in density-functional theory,
  J. Toulouse, F. Colonna, A. Savin,
  Phys. Rev. A 70, 062505 (2004); arXiv physics/0410062.

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[108] Short-range exchange and correlation energy density functionals: Beyond the local-density approximation,
  J. Toulouse, F. Colonna, A. Savin,
J. Chem. Phys. 122, 14110 (2005);  arXiv physics/0410122.

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[109]  Maximal Probability Domains in Linear Molecules,
  A. Gallegos , R. Carbó-Dorca , F. Lodier , E. Cancès, A. Savin,
  J. Comp. Chem.  26, 455 (2005).

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[110] Simple model for the spherically and system-averaged pair density: Results for two-electron atoms,
  P. Gori-Giorgi, A. Savin
  Phys. Rev. A  71, 32513 (2005); arXiv cond-mat/0411179.

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[111]  Exchange-correlation potentials and local energies per particle
along non-linear adiabatic connections
,
J. Toulouse, F. Colonna, A. Savin
Mol. Phys. 103, 2725 (2005); arXiv physics/0503218.

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[112] The electron localization function (ELF) and its relatives: interpretations and difficulties,
A. Savin,
Theochem 727, 127 (2005).

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[113] On the significance of ELF basins
A. Savin
J. Chem. Sci. 117, 473 (2005).

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[114] van der Waals forces in density-functional theory: Perturbational long-range electron-interaction corrections,
J. G. Ángyán, I. C. Gerber, A. Savin, J. Toulouse,
Phys. Rev. A 72, 12510 (2005); arXiv cond-mat/0505062.

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[115] A short-range correlation energy density functional with multi-determinantal
reference,

J. Toulouse, P. Gori-Giorgi, A. Savin,
Theor. Chem. Acc. 114, 305 (2005); arXiv physics/0611200.

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[116]  System-adapted correlation energy density functionals from effective pair interactions,
P. Gori-Giorgi, A. Savin
Phil. Mag. B  86, 2643 (2006); arXiv cond-mat/0503071.

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[117] Scaling relations, virial theorem and energy densities for long-range and short-range density functionals
J. Toulouse, P. Gori-Giorgi, A. Savin,
Intern. J. Quantum Chem. 106, 2026 (2006); arXiv physics/0605023.

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[118] Properties of short-range and long-range correlation energy density functionals from electron-electron coalescence,
P. Gori-Giorgi, A.Savin,
Phys. Rev. A. 73, 32506 (2006); arXiv cond-mat/0511221.

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[119] Local density approximation for long-range or for short-range energy functionals?
J. Toulouse, A. Savin
J. Mol. Structure (TheoChem) 762, 147 (2006);  arXiv physics/0605024.

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[120] A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
E. Goll, H.-J. Werner, H. Stoll, Th. Leininger, P. Gori-Giorgi, A. Savin
Chem. Phys., 329, 276 (2006).

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[121] Maximum probability domains from Quantum Monte Carlo calculations,
A. Scemama,M. Caffarel, A. Savin
J. Comp. Chem. 28, 442 (2007).

PDF

[122] Orbital spaces and density functional theory,
C. Gutlé, A. Savin
Phys. Rev. A 75, 032519 (2007).

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suppl. material

[123] Strictly correlated electrons in density functional theory: A general formulation with applications to spherical densities,
M. Seidl, P. Gori-Giorgi, A. Savin
Phys. Rev. A475 , 042511(2007); arXiv: cond-mat/0701025.

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[124] Model hamiltonians in density functional theory,
P. Gori-Giorgi, J. Toulouse, A. Savin
in High-dimensional Partial Differential Equations in Science and Engineering,
A. Bandrauk, M.C. Delfour and C. LeBris (Eds.),
CRM Proceedings & Lecture Notes 41, 117 (2007);  arXiv cond-mat/0605174.

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[125] The high-density limit of two-electron systems: Results from the extended Overhauser approach,
P. Gori-Giorgi, A. Savin
J. Chem. Theory Comput. 3, 796 (2007); arXiv: physics/0702204.

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[126] Kohn-Sham calculations combined with an average pair-density
functional theory
,
P. Gori-Giorgi, A. Savin
Int. J. Mod. Phys. B, 21, 2449 (2007); arXiv cond-mat/0611324.

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[127] The importance of middle-range Hartree-Fock-type exchange for
hybrid density functionals
,
T. M. Henderson,  A. F. Izmaylov, G. E. Scuseria, A. Savin
J. Chem. Phys. 127, 221103 (2007)

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[128] Analytic models of Domain-Averaged Fermi Holes : A new tool for the
study of the nature of chemical bonds
,
R. Ponec, D. L. Cooper, A. Savin
Chemistry - A European Journal 14, 3338 (2008)

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[129] Intracule densities in the strong-interaction limit of density functional theory,
P. Gori-Giorgi, M. Seidl, A. Savin
Phys. Chem. Chem. Phys., 10, 3440 (2008)

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[130] Degeneracy and size consistency in electronic density functional theory,
P. Gori-Giorgi, A. Savin
J. Phys.: Conference Series 117, 012017 (2008); arXiv:0802.1117v1 [cond-mat.mtrl-sci]
http://www.iop.org/EJ/abstract/1742-6596/117/1/012017

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[131] Assessment of a middle-range hybrid functional,
T. M. Henderson,  A. F. Izmaylov, G. E. Scuseria, A. Savin
J. Chem. Theory Comput.  4, 1254 (2008).

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[132] Hybrid functionals with local range separation,
A. Krukau, G. E. Scuseria, J.P. Perdew, A. Savin
J. Chem. Phys. 129, 124103 (2008)

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[133] Fragment-localized Kohn-Sham orbitals via a Singles-CI procedure and
  application to local properties and intermolecular energy decomposition
  analysis,

P. Reinhardt, J.P. Piquemal, A. Savin
J. Chem. Theory Comput. 4, 2020 (2008)

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[134] Is size-consistency possible with density functional approximations?
A. Savin
Chem. Phys. 356, 91, 2009;   doi:10.1016/j.chemphys.2008.10.023

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[135] An Introduction to the Electron Localization Function, ELF,
P.  Fuentealba, D. Guerra, A. Savin,
dans: P.K. Chattaraj (ed.), Chemical Reactivity Theory: A Density Functional View, CRC Press, Boca Raton, 2009, p.281.

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[136] Range-separated adiabatic-connection fluctuation-dissipation density functional theory,
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, J. G. Ángyán
Phys. Rev. Letters, 102 , 096404 (2009), arXiv:0812.3302, 2009.

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[137] Potential−driven adiabatic connection in density functional theory,
A. Savin,
J. Chem. Theory Comput. 5, 822 (2009); arXiv:0902.2543v1

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[138] Range separation combined with the Overhauser model:
Application to the
publications_22.gif molecule along the dissociation curve
P. Gori-Giorgi, A. Savin
Intern. J. Quantum Chem. 109, 1950 (2009).

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[139] Locally range-separated hybrids as linear combinations of
range-separated local hybrids
,
T.M. Henderson, B.G. Janesko, G.E. Scuseria, A. Savin
Intern. J. Quantum Chem. 109, 2023 (2009).

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[140] Study of the discontinuity of the exchange-correlation potential in
an exactly soluble case

P. Gori-Giorgi, A. Savin
Intern. J. Quantum Chem. 109, 2410 (2009).

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[141] Charge density reconstitution from approximate exchange-correlation holes,
P. Gori-Giorgi, J. G. Ángyán,  A. Savin
Can. J. Chem. 87, 1444 (2009).

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[142] Orbital-free embedding effective potential in analytically solvable cases,
A. Savin, T. A. Wesolowski,
P.Piecuch et al.,eds, Advances in the Theory of Atomic and Molecular Systems, Progr. Theor. Chem. & Phys., 19, 311 (2009), doi:10.1007/978-90-481-2596-8.15.

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[143] Constrained-pairing mean-field theory. III. Inclusion of density functional exchange and correlation effects via alternative densities,
T. Tsuchimoshi, G.E. Scuseria, A. Savin,
J. Chem. Phys. 132, 024111 (2010).

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[144] Full configuration interaction as ground state wave function of the optimized effective potential and Kohn-Sham models in a finite basis set,
D. Rohr, A. Savin,
J. Mol. Struct.: THEOCHEM 943, 90 (2010) doi:10.1016/j.theochem.2009.10.037; arXiv 0910.3094v1[physics.chem-ph].

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[145] On the failure of multiconfiguration methods in the nonrelativistic limit,
M.J. Esteban, M. Lewin, A. Savin,
Nonlinearity 23, 767 (2010), arXiv:0910.3932v2 [math-ph]

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[146] Range-separted density-functional theory with random phase approximation applied to non-covalent intermolecular interactions
W. Zhu, J. Toulouse, A. Savin, J. Ángyán
J. Chem. Phys., 132, 244108 (2010)

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[147] Range-separated density-functional theory with random phase approximation:
detailed formalism and illustrative applications

J. Toulouse, W. Zhu, J. Ángyán, A. Savin

Phys. Rev. A 82, 032502 (2010), http://arxiv.org/abs/1006.2061

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[148] Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair
constraints and connection to unrestricted Hartree-Fock theory

T. Tsuchimochi, T.M. Henderson, G.E. Scuseria, A. Savin

J. Chem. Phys. 133, 134108 (2010), http : // arxiv.org/abs/1007.2674

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[149] Double-hybrid density-functional theory made rigorous
K. Sharkas, J. Toulouse, A. Savin

J. Chem. Phys. 134, 064113 (2011), http://hal.upmc.fr/hal-00550562/fr/

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[150] Correcting model energies by numerically integrating along an adiabatic connection and a link to density functional approximations
A. Savin

J. Chem. Phys. 134, 214108 (2011).

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[151] Maximum Probability Domains in the Solid-State Structures of the Elements: the Diamond Structure
M. Causà, A. Savin

Z. Anorg. Allg. Chem. 637, 882 (2011).

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[152] Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions,
J. Toulouse, W. Zhu , A. Savin, G. Jansen, and J. G. Ángyán

J. Chem.  Phys. 135, 084119 (2011).

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[153] Understanding maximum probability domains with simple models
Osvaldo Mafra Lopes Jr., Benoît Braïda, Mauro Causà , Andreas Savin

dans Ph. Hoggan et al., eds, Advances in the Theory of Atomic and Molecular Systems, Progr. Theor. Chem. & Phys. 22, 173 (2011), doi 10.1007/978-94-007-3_10 .

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[154] Maximum Probability Domains in Crystals: the Rock-salt Structure
M. Causà, A. Savin

J. Phys. Chem. A 115, 13139 (2011).

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[155] A multiconfigurational hybrid density-functional theory
K. Sharkas, A. Savin, H.-J. Aa. Jensen, J. Toulouse
J. Chem Phys, 137, 044104 (2012).

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[156] On choosing the best density functional approximation
B. Civalleri, D. Presti, R. Dovesi, A. Savin
Specialist Periodical Reports, Chemical Modelling: Applications and Theory 9, 168-185 (2012); DOI:10.1039/9781849734790-00168

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[157] Non-additive kinetic energy and potential in analytically solvable
systems and their approximated counterparts
T. A. Wesolowski and A. Savin
dans: Recent Progress in Orbital Free Density Functional Theory (T.A. Wesolowski, et Y. A. Wang, eds), World Scientific, New Jersey, 2013, p 275.

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[158] Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the publications_23.gif molecule
E. Rebolini, J. Toulouse, A. Savin
S. Ghosh and P. Chattaraj (eds): Concepts and Methods in Modern Theoretical Chemistry, vol 1: Electronic Structure and Reactivity, p. 367
arXiv:1304:1314

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[159] The Bond Analysis Techniques (ELF and Maximum Probability Domains) Application to a Family of Models Relevant to Bio-Inorganic Chemistry
M. Causà, M. D’Amore, C. Garzillo, F. Gentile, A. Savin
Struct. Bond.,  150, 119 (2013) (Applications of Density Functional Theory to Biological and Bioinorganic Chemistry, M.V. Putz and M.P. Mingos, eds.), DOI: 10.1007/978-3-642-32750-6_4

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[160] Electronic excitations from a linear-response range-separated hybrid scheme
E. Rebolini, A. Savin, J. Toulouse
Molecular Physics, 111, 1219 (2013), arXiv:1304:1322

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[161] Atoms and bonds in molecules and chemical explanations
M Causà, A. Savin, B. Silvi
Found. Chem. 16, 3 (2014), doi: 10.1007/s10698-013-9192-2

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[162] The ELF perspective of the chemical bonding
Y. Grin, A. Savin, B. Silvi
in
The Nature of the Chemical. Fundamental Aspects of Chemical Bonding (G. Frenking and S. Shaik, eds.)  Wiley-VCH, Weinheim, 2014, p. 345.

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[163] Décrire la structure éléctroniqué avec des fonctionnéllés de la dénsité
C. Adamo, E. Rebolini, A. Savin
Actualité Chimique. 382-383, 22 (2014)

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[164] Towards a systematic way to correct density functional approximations
A. Savin
J. Chem. Phys. 140, 18A509 (2014)

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[165] Limits of the concept of reactivity
A. Savin
Indian J. Chem.  53A, 933 (2014)

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[166] Excitation energies along a range-separated adiabatic connection
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin
J. Chem. Phys. 141,  044123 (2014)

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[167] ,
Paul L. Ayers, Russell J. Boyd, Patrick Bultinck, Michel Caffarel, Ramon Carbó-Dorca, Mauro Causà, Jerzy Cioslowski, Julia Contreras-Garcia, David L. Cooper, Philip Coppens, Carlo Gatti, Simon Grabowsky, Paolo Lazzeretti, Piero Macchi, Ángel Martín Pendás, Paul L. A. Popelier, Klaus Ruedenberg, Henry Rzepa,, Andreas Savin, Alexander Sax, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Vladimir Tsirelson
Comp. Theor. Chem., 1053, 2 (2015)

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[168] A view of covalent and ionic bonding from Maximum Probability
Domains

M. Menéndez,  Á. Martín Pendás, B. Braïda,  A. Savin
Comp. Theor. Chem., 1053, 142 (2015)

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[169]  Maximum probability domains for the analysis of the microscopic structure of liquids
Federica Agostini, Giovanni Ciccotti, Andreas Savin, Rodolphe Vuilleumier
J. Chem. Phys., 142, 064117 (2015), arXiv 1409.2107v2.pdf

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[170]  Excited states from range-separated density-functional perturbation theory
Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin
Molecular Physics, 113, 1740 (2015) doi:10.1080/00268976.2015.1011248

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[171]  Calculating Excitation Energies by Extrapolation Along Adiabatic
Connections
,
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin
Phys. Rev. A 91, 032519 (2015)

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[172]  Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry
Pascal Pernot, Bartolomeo Civalleri, Davide Presti, Andreas Savin
J. Phys. Chem. A ,  119, 5288  (2015)

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supporting information

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[173]  Judging density-functional approximations: some pitfalls of statistics
A. Savin, E. R. Johnson, Top. Curr. Chem. 365,  81 (2015) ;
DOI : 10.1007/128_2014_600

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[175]  Alternative Representations of the Correlation Energy in Density-functional Theory: A Kinetic-energy Based Adiabatic Connection
Andrew M. Teale,  Trygve Helgaker, Andreas Savin
J. Chin. Chem. Soc. 63, 121 (2016)

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[176]  On the Use of Benchmarks for Multiple Properties
Bartolomeo Civalleri, Roberto Dovesi, Pascal Pernot, Davide Presti, Andreas Savin
Computation 4, 20 (2016);
DOI:10.3390/computation4020020

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[177]  Exchange−Correlation Functionals via Local Interpolation along the Adiabatic Connection
Stefan Vuckovic, Tom J. P. Irons, Andreas Savin, Andrew M. Teale, and Paola Gori-Giorgi
J. Chem. Theory Comput. 12,  2598 (2016)
DOI:10.1021/acs.jctc.6b00177

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[178]  Spooky correlations and unusual van der Waals forces between gapless and near-gapless molecules
John F. Dobson, Andreas Savin, Janos G. Angyan, Ru-Fen Liu
J. Chem. Phys., 145, 204107 (2016), arXiv:1608.02660

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[179]  Smooth models for the Coulomb potential
Cristina E. González-Espinoza, Paul W. Ayers, Jacek Karwowski, Andreas Savin
Theor. Chem. Accounts , 135, 256 (2016), arXiv: 1610.08730

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[180]  Absence of proof for the Hohenberg–Kohn theorem for a Hamiltonian linear in the magnetic field
A. Savin
Molecular Physics 115, 13 (2017)
DOI:10.1080/00268976.2016.1171409
http://www.tandfonline.com/eprint/gVZEk8qWYj43gkgAumWD/full

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[181]  When does a functional correctly describe both the structure and the energy of the transition state?
Neil Qiang Su, Pascal Pernot, Xin Xu, Andreas Savin
J. Mol. Model., 23, 65 (2017)
http://rdcu.be/o8rv

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PDF supl.

[182]  Chemical Bonding and Interpretation of Time-Dependent Electronic Processes with Maximum Probability Domains
Andreas Savin
Acta Phys.-Chim. Sin. 34, 528 (2018) doi: 10.3866/PKU.WHXB201710111
http://www.whxb.pku.edu.cn/EN/article/downloadArticleFile.do?attachType=PDF&id=30071

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[183]  Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection
Elisa Rebolini , Andrew M. Teale , Trygve Helgaker, Andreas Savin , Julien Toulouse
Mol. Phys.  116,  1443 (2018);  doi: 10.1080/00268976.2017.1422811
http://dx.doi.org/10.1080/00268976.2017.1422811

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[184]  Probabilistic performance estimators for computational chemistry methods: the empirical cumulative distribution function of absolute errors
Pascal Pernot, Andreas Savin
J. Chem. Phys.  148, 241707 (2018); https://doi.org/10.1063/1.5016248

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Erratum
J. Chem. Phys. 150, 219906 (2019); https://doi.org/10.1063/1.5110025

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[185]  Measuring the effect of density errors when using density functional approximations
Andreas Savin
Theoretical and Quantum Chemistry at the Dawn of 21st Century, eds. T. Chakraborty and R. Carbo-Dorca, Apple Academic Press, Oakville, Canada, 2018, p. 621

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[186]  Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner,  Barthélemy Pradines, Anthony Ferté,  Roland Assaraf,  Andreas Savin,  Julien Toulouse
J. Chem. Phys. 149, 194301 (2018); doi: 10.1063/1.5052714

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[187]  Range-separated density-functional theory applied to the beryllium dimer and trimer
Peter Reinhardt, Julien Toulouse,  Andreas Savin
Theor. Chem. Acc. 137, 168 (2018); doi: 10.1007/s00214-018-2370-5

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suppl. material

[188]  Probabilistic performance estimators for computational chemistry methods: Systematic
Improvement Probability and Ranking Probability Matrix. I. Theory
Pascal Pernot,  Andreas Savin
J. Chem. Phys. 152, 164108 (2020); doi: 10.1063/5.0006202
Erratum: J. Chem. Phys. 152, 164108, (2020)
arXiv:2003.00987

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[189]  Probabilistic performance estimators for computational chemistry methods: Systematic
Improvement Probability and Ranking Probability Matrix. II. Applications
Pascal Pernot,  Andreas Savin
J. Chem. Phys. 152, 164109 (2020); doi: 10.1063/5.0006204

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[190]  Acknowledging User Requirements for Accuracy in Computational Chemistry Benchmarks
Andreas Savin, Pascal Pernot
Z. Anorg. Allg. Chem.  646, 1042 (2020); doi: 10.1002/zaac.202000109

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[191]  Impact of non-normal error distributions on the benchmarking and ranking of quantum machine learning models
Pascal Pernot,  Bing Huang, Andreas Savin
Mach. Learn.: Sci. Technol. 1, 035011 (2020); doi: 10.1088/2632-2153/aba184
Erratum : Mach. Learn.: Sci. Technol. 2 019501 (2021); doi: 10.1088/2632-2153/abc350
arXiv:2004.02524

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[192]  Models and corrections: range separation for electronic interaction - lessons from density functional theory
Andreas Savin
J. Chem. Phys. 153, 160901 (2020); doi:10.1063/5.0028060, arXiv:2010.13776

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[193]  New density-functional approximations and beyond: general discussion
Jan Gerit Brandenburg, Kieron Burke, Antonio Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Ben Hourahine, Christoph R. Jacob, Derk Kooi, Neepa Maitra, Manasi R. Mulay, Katarzyna Pernal, Aurora Pribram-Jones, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Chris-Kriton Skylaris, Andrew M. Teale, David Tozer, Donald G. Truhlar and Weitao Yang
Faraday Discussions 224, 166 (2020); doi: 10.1039/D0FD90023K

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[194]  Challenges for large scale simulation: general discussion
Jan Gerit Brandenburg, Kieron Burke, Bartolomeo Civalleri, Daniel J. Cole, Gabor Csanyi, Gregoire David, Nikitas I. Gidopoulos, Duncan Gowland, Trygve Helgaker, Michael F. Herbst, Ben Hourahine, Tom J. P. Irons ,Christoph R. Jacob, Pierre-François Loos, Nisha Mehta, Manasi R. Mulay, Johannes Neugebauer, Katarzyna Pernal, Aurora Pribram-Jones, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Chris-Kriton Skylaris, Donald G. Truhlar, Jack Wetherell and Weitao Yang
Faraday Discussions 224, 309 (2020); doi: 10.1039/D0FD90024A

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[195]  Strong correlation in density functional theory: general discussion
Emmanuel Fromager, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Pierre-François Loos, Thomas Malcomson, Katarzyna Pernal, Andreas Savin, Donald G. Truhlar, Meilani Wibowo and Weitao Yang
Faraday Discussions 224, 373 (2020); doi: 10.1039/D0FD90025G

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[196]  New approaches to study excited states in density functional theory: general discussion
Jan Gerit Brandenburg, Kieron Burke, Emmanuel Fromager, Matteo Gatti, Sara Giarrusso, Nikitas I. Gidopoulos, Paola Gori-Giorgi, Duncan Gowland, Trygve Helgaker, Matthew J. P. Hodgson, Lionel Lacombe, Gianluca Levi, Pierre-François Loos, Neepa T. Maitra, Eduardo Maurina Morais, Nisha Mehta, Filippo Monti, Manasi R. Mulay, Katarzyna Pernal, Lucia Reining, Pina Romaniello, Matthew R. Ryder, Andreas Savin, Dumitru Sirbu, Andrew M. Teale, Alex J. W. Thom, Donald G. Truhlar, Jack Wetherell and Weitao Yang
Faraday Discussions 224, 483 (2020); doi: 10.1039/D0FD90026E

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[197]  Concluding remarks for the new horizons in density functional theory Faraday Discussion
Andreas Savin
Faraday Discussions 224, 509 (2020); doi: 10.1039/D0FD00109K

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[198]  Using the Gini coefficient to characterize the shape of computational chemistry error distributions
Pascal Pernot and Andreas Savin
Theoretical Chemistry Accounts 140, 24 (2021); doi:10.1007/s00214-021-02725-0; arXiv:2012.09589

PDF

Supplementary material:
https://static-content.springer.com/esm/art%3A10.1007%2Fs00214-021-02725-0/MediaObjects/214_2021_2725_MOESM1_ESM.pdf
https://static-content.springer.com/esm/art%3A10.1007%2Fs00214-021-02725-0/MediaObjects/214_2021_2725_MOESM2_ESM.csv

[199]  Was Pauling Mistaken about Metals?
Andreas Savin
Molecules 26, 1930 (2021); doi:10.3390/molecules26071930

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[200]  Should We Gain Confidence from the Similarity of Results between Methods?
Pascal Pernot, Andreas Savin
Computation 10, 27 (2022); doi:10.3390/computation10020027

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[201]  Two-particle coalescence conditions revisited
Jacek Karwowski, Andreas Savin
Mol. Phys. e2069055;  doi:10.1080/00268976.2022.2069055 arXiv:2204.09897

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[202]  The effect if uncertainty on building blocks of molecules
Anthony Scemama, Andreas Savin
J. Chem. Phys. 156, 234302 (2022); 10.1063/5.0091681
arXiv: 2203.08640

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Publications  soumises:

[203]  On connecting density functional approximations to theory
Andreas Savin
to appear in Density Functional Theory, Springer series on Molecular Modeling and Simulation, Vol. 1; arXiv:2011.04433

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[204]  FLEIM: A stable, accurate and robust extrapolation method at infinity for computing the ground state of electronic Hamiltonians
Etienne Polack, Yvon Maday, Andreas Savin
to appear in Proceedings of the Workshop on Density Functionals for Many-Particle Systems, 2–29 September 2019, Singapore
to appear in Lecture Note Series of the IMS,
edited by B.-G.~Englert, H.~Siedentop, and M.~Trappe
World Scientific
arXiv: 2112.13139

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[204]  DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
Andrew Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Balint Aradi , Alexei Arbuznikov, et al.
submitted to Phys. Chem. Chem. Phys.
ChemRxiv: 20222-l3j2v
doi:10.26434/chemrxiv-2022-13j2v

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Classification

Les  articles  de  revue  sont  indiqués par des carctères gras,  les articles  de vulgarisation  en italiques.

Articles  dans  des  revues  à comité  de lecture

[2-3, 5-7, 9, 10, 12, 14, 16-19, 21, 23, 24, 26-29, 31-33, 35-38, 40-47, 49-51, 53-56, 58, 60,  62, 63, 64, 68, 69, 72 , 75-78, 80-87, 91, 92-94,96-99, 100, 102-123,125-131]

Proceedings   à comité  de lecture

[11, 13, 15, 20, 22, 25, 30, 39, 48, 52, 61, 71, 79,124]

Publicatications dans  des  revues  sans  comité

[8,70]

Chapitres  dans  des  ouvrages

[34, 57, 59, 73, 74, 95, 101]

Livres  et  ouvrages

[1]

Logiciels  distribués

[4]

Contributions (pour le calcul de ELF) au programme LMTO-ASA de O.K. Andersen  et de ses collaborateurs,  Max-Planck-Institut für Festkörperforschung,  Stuttgart, Allemagne).

Logiciels  non publiés pour  le calcul des probabilités de trouver on nombre d'électrons dans des régions de l'espace.

Congrès

Conférences  invités dans des  congrès

Sur la théorie de la  fonctionnelle  de la densité

Sagamore  X,  Konstanz , Allemagne, 1991

Recent  Developments  in Density  Functional  Theory, Computer Codes and Applications  in Chemistry and Physics (CECAM),Lyon , France, 1994

Thirty years of Density Functional  Theory:  Concepts  and Applications, Cracovie , Pologne, 1994

International  Congress  on Theoretical  Chemical  Physics  II, New Orleans ,USA, 1996

Electron  Density  Functional  Theory:  Recent  Progress  and  New  Directions,  Brisbane, Australie, 1996

Going  Beyond  the Local  Density Approximation  in Physics  and Chemistry (CECAM) , Lyon , France,  1996

Xth Annual  Workshop  on Recent  Developments  in Electronic  Structure Algorithms, Philadelphia,U SA, 1998

10th International  Congress  on Quantum  Chemistry: Satellite Symposium  on DFT, Menton, France, 2000

Ab initio modelling in solid state chemistry, école d'été, Turin, Italie, 2000, cours

9th International  Conference on the Applications of the Density Functional  Theory to Chemistry, El Escorial, Espagne, 2001

Electronic structure approaches to the magnetic behavior of molecular-based materials:from the molecule to the solid (CECAM), Lyon, France, 2002

Computer modelling of atoms, molecules and materials using approximate functionals of the kinetic energy   (CECAM), Lyon, France, 2002

Ab initio modelling in solid state chemistry, école d'été, Turin, Italie, 2002, cours

Mathematical  challenges in quantum chemistry, Warwick, Angleterre, 2003; retard dû à une grève à l'aéroport

Ab initio modelling  in solid state chemistry, école d'été, Turin, Italie, 2003, cours

Ecole  d'automne de  calcul  ab initio dans les solides,  Pau,  France, 2003, cours

Fock School,  Gvertsyantes (Novgorod),  Russie, 2005, cours

Mathematical and Numerical Aspects of Quantum
Chemistry Problems, Oberwolfach, Allemagne, 2006

Quantum Systems in Chemistry and Physics, Lansing, USA, 2008

Ab initio simulation of crystalline solids: history and prospects, Torino, Italie, 2008

Simulations and dynamics for nanoscale and biological systems, Tokyo, Japon, 2009

Correlated electrons in matter, Gatlinburg, USA, 2009

Open Shells, Open Questions,Middelfart, Danemark, 2015

CECAM workshop, Open Quantum Systems Computational Methods, Hong-Kong, Chine, 30/9-4/12/2015

Sur la combinaison  des méthodes  d'interaction  des configurations   et de la théorie des fonctionnelles  de  la densité

Workshop  on  Density Functionals  Theory, Columbus, Ohio, USA, 1990

CECAM, Paris, 1991

Density Functional  Methods  in Chemistry - Assessment and Opportunities,  C ECAM, Lyon , France, 1995

Congreso  Internacional  de Químicos Teóricos de Expresion  Latina,  Pucón, Chili, 1995

5ème Réunion des Chimistes Théoriciens Français, Arcachon , France, 1996

ACS Meeting, San Francisco,  USA,1997

Symposium  on Density  Functional  Theory  and  Applications,  Durham, USA, 1997

Vth Chemical Congress of North America, Cancun, Mexique, 1997

Trieste, Italie, 1999

Sanibel  Symposium,  USA, 1999

Quantum  Systems  in Chemistry and  Physics,  Marly-le-Roi, France, 1999

Modern aspects of many-electron theory, Bad Honnef, Allemagne, 2001

Workshop  on Correlation in solids, Turin, Italie, 2002

Sanibel  Symposium, St. Augustine, USA, 2004.

Pomeranian Quantum Chemistry and Physics Workshop, Pobierowo, Pologne, 2004.

Local Correlation Methods, Turin, Italie, 2004.

Hellmann Symposium, Novgorod,  Russie, 2005.

Colloque SPP, Bonn, Allemagne, 2005.

International Congress of Theoretical Chemical Physics, New Orleans, 2005.

Equations aux dérivées partielles de grande dimension en sciences et en génie, Montréal,  Canada, 2005.

DFT 2005, Genève, 2005.

International Congress of Quantum Chemistry Satellite Symposium, "Chemical Accuracy and Beyond - Electron Correlation, DFT, and Breakdown of Born-Oppenheimer Scheme " , Tokyo, 2006

Quadruple WG-meeting within COST Action D26: Integrative Computational Chemistry , Paris, 2006

Third Theoretical Biophysics Symposium, Cetraro, Italie, 2007

Foundations and Applications of the Density Functional Theory, Tokyo, Japon, 2007

Symposium on Advanced Methods of  Quantum Chemistry and Physics, Torun, Pologne, 2007

Time-Dependent Density Functional Theory, Eilat, Israel, 2007

Journées Modélisation de l'ENS-ENSCP , Paris, 2008

Sixth Congress of the International Society for Theoretical Chemical Physics, Vancouver, 2008

Dispersion in many - electron systems, Brisbane, 2008

IX Girona Seminar: Electron Density, Density Matrices, and Density Functional Theory, Girona, Espagne, 5-8 juillet 2010

Intermolecular Interactions: New Challenges for ab initio Theory, Silverton, USA, 9-13 septembre 2010

ACS National Meeting: Challenges for Density Functional Theory, Boston, USA, 22-26 août 2010

Approximate Quantum Methods: Advances, Challenges, and Perspectives (CECAM workshop), Bremen, Allemagne, 20-24 septembre 2010

Theory and computation of electronic structure: new frontier (DPG Symposium), Dresden, Allemagne, 13-18 mars 2011

How to Speed up Progress and Reduce Empiricism in Density Functional Theory (CECAM workshop), Dublin, Irlande, 20-24 juin 2011

Seventh Congress of the International Society for Theoretical Chemical Physics, Tokyo, 2-8 septembre 2011

Recent Advances in Many-Body Theories (RAMET) II, Puri, Inde, 1-4 décembre  2011

ACS Spring Meeting, San Diego, USA, 23-27/7/2012

Low-scaling and Unconventional Electronic Structure Techniques (LUEST) Conference  2012, Telluride, USA, 18-22 juin 2012

Worskshop on Theoretical Chemistry: Electron Correlation in Multireference Systems, Mariapfarr, Autriche, 19-22/02/2013

Very Accurate and Large Computations and Applications, Kristiansand, Norvège, 9-12/06/2013

Density Functional Theory: learning from the past, looking to the future, Berlin, Allemagne, 2-5/7/2013

The “March” Meeting: A Symposium in Honor of Norman March, Namur, Belgique, 21-23/11/2013

Mathematical and Numerical  Analysis of Electronic Structure Models, Berlin, Allemagne, 21-23/11/2013

WATOC 2014, Santiago, Chile, 05-10/10/2015

QSCP XIX, Taipei, Taiwan, 11-17/11/2014

Workshop: Fundamental Aspects of DFT, Oslo, Norvège, 08-10/01/2015

International Congress of Quantum Chemistry, Beijing, Chine, 8-13/6/2015

QSCP XX, Varna, Bulgarie, 14-20/9/2015

New Generation Quantum Theory -Particle Physics, Cosmology, and Chemistry, Kyoto, Japon, 7-9/3/2016

Mathematical and numerical analysis of electronic structure models, Roscoff, France, 4-8/7/2016

International Symposium of Theoretical Chemical Physics, Grand Forks, USA, 17-22/7/2016

NCTS Mini-workshop on Ab Initio Calculations of Excited State Properties and New Materials 12/8/2016, Taipei, Taiwan, 2016

Recent Advances in Many-Electron Theories (RAMET-2017) Goa, Inde, 2017

Frontiers of Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond, Dresden, Allemagne, 2017

Fundamentals of Density Funtional Theory : A Celebration of the Works of Mel Levy, New York, USA, 2017

Sur l'interpretation de la liaison chimique

International  Conference  on Inorganic  Chemistry, Stuttgart, 1993

Ab Initio (From Electronic Structure) Calculation of Complex Processes in Materials,Schwäbisch Gmünd, Allemagne, 1996

VIth European  Conference  on Solid State Chemistry,  Zürich, Suisse, 1997

Electron densities and electron distributions, Donostia, Espagne, 2000

Ab initio modelling in solid state chemistry, école d'été, Turin, Italie, 2000, cours

Content and interpretation of ELF and related functions, Dresde, Allemagne, 2001, groupe  de discussions

Fonctionnelle  de la densité: de la molécule aux matériaux complexes, Dinard , France, 2002

Ab initio modelling in solid state chemistry, école d'été, Turin, Italie, 2002, cours

Electron  density measurement , calculation and application,  Würzburg, Allemagne, 2002

VI Girona Seminar  on Molecular  Similarity, Gérone,  Espagne,  2003

Sagamore  XIV, Broome, Australie, 2003

Ab initio modelling  in solid state chemistry, école d'été, Turin, Italie, 2003, cours

The hydrogen bond and density functional theory, CECAM workshop, Lyon, 2004

ECCOMAS 2004, Jyvaskyla, Finlande, 2004

Concepts of Chemical Bonding, Mariapfarr, Autriche, 2005 (cours)

VII Girona Seminar, Girona, Espagne, 2006

Ab initio modelling in solid state chemistry, école d'été, Turin, Italie, 2006 (cours)

Bunsen Kolloquium on Chemical Bonding in Position, Momentum, and Phase Space, Konstanz, Allemagne, 2007

The Electron Localization Function - Theory and Application, Aachen, Allemagne, 2007 (cours)

Workshop on Classical and Quantum Approaches in Molecular Modeling, Minneapolis, USA, 2007

publications_24.gif Congrès canadien de chimie, Hamilton, Canada, 2009

XVth International Workshop on Quantum Systems in Chemistry and Physics, Cambridge, UK, 31 août -5 septembre 2010

Girona Worshop on Theoretical Chemistry, Girona, Espagne, 18-20 octobre  2010

WATOC 2011, Santiago de Compostela, Espagne, 17-22 juillet  2011

Prague workshop on theoretical chemistry, Prague, R. Tchèque, 25-30 septembre  2011

Fock Meeting 2012, Astana, Kazakhstan, 23-27 avril  2012

International Congress of Theoretical Chemical Physics, Budapest, Hongrie, 2013.

The chemical bond at the 21th century, Xiamen, Chine, 14-18/06/2015

Solvay Workshop on “Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future”, Bruxelles, Belgique, 4-8/4/2016

Joint workshop CNRS Mc Master University, Hailton, Canada 5-7/2/2018

Sur les limites des statistiques

Challenges in Density Matrix and Density Functional Theory, Gand, Belgique, 1-6/4/2012

Electron Correlations and Material Properties of Compounds and Alloys, Porto Heli, Grèce, 9-13/7/2012

Quantum Chemistry in the Solid State: Magnetic Coupling and Excited States, Groningen, Pays-Bas, 31/8 - 1/9/2012

Workshop in Solid State Quantum Chemistry in honor of Cesare Pisani, Turin, Italie, 2013.

Novel Exciting Solid Phases, Energymaterials & Reactions, Zürich, Suisse, 26 juin 2014

RCTF2014, 14ème Rencontre des Chimistes Théoriciens Francophones, Paris, France, 30 juin-4 juillet 2014

V.A. Fock Meeting on Quantum and Computational Chemistry, Samara, Russie, 18-22 août  2014

9th Workshop on Computational Chemistry and Molecular Spectroscopy,
Punta de Tralca, Chile, 13 - 16/10/ 2014

Winterschool on Computational Chemistry,  http://winterschool.cc 03-10/02/2015

Mini-Symposium ”Formal and practical aspects of Electornic Structure Simulations with DFT”, Amsterdam, 29/01/2015

QUITEL, Torino, Italie, 25-31/7/2015

DFT 2015, Debrecen, Hongrie, 31/8-5/9/2015

10th Congress on Electronic Structure:Principles and Applications (ESPA), Castellón, Espagne, 28/6-1/7

Cours de chimie quantique

Structure électronique: Stratégies, à l'Ecole de Simulation Numérique (Paris, chaque année)

Cours sur la DFT

Indian Association for the Cultivation of Science (Kolkata, Inde, 2008)

Ecole de Chimie Quantique et de Modélisation des Biomolécules (Fès, Maroc, 2008)

National Chao Tung University (Hsinchu, Taiwan, 2015)

National Center for  Theoretical Sciences, National Chao Tung University (Hsinchu, Taiwan, 2016)

Experience dans le cadre de projet européen

Forum sur les Actions Marie Curie, Paris, 2005

Communication  à  des  congrès ,  symposium,   séminaires , workshops

en Allemagne, Autriche, au Canada, au Danemark,  aux Etats-Unis, en France, en Inde, en Italie, au Japon, au Mexique, au Portugal,  en République Tchèque, aux Pays-Bas, en Norvège, en Roumanie,  en Suède et en Suisse.  

Organisation  de congrès

DFT95, 29 août - 1 septembre 1995, Paris, avec, M. Allavena, C. Bureau, H. Chermette, A. Goursot, J. Langlet et C. Mijoule.

Going Beyond the Local Density Approximation in Physics and Chemistry, CECAM 9-12 septembre 1996, avec U. von Barth et C. Umrigar.

Correlation Energy Functionals: Assessments and Prospects, CECAM 10-14 juin 2002, Lyon,  avec G.E. Scuseria et D.J. Tozer.

Van der Waals Interactions and Density Functional Theory (CECAM) 13-17 juin 2005, Lyon, avec J. Angyán et J. Dobson.

Chemical Concepts from Quantum Mechanics (Faraday Discussions 135) 4-9 septembre 2006, Manchester (Grande Bretagne), avec P. Popelier,  D.L. Cooper, J. Howard, B. Silvi, R. Gillespie, et P. Geerlings.

Mathematical Challenges in Quantum Chemistry Problems, 16-20 Juillet 2007, University of Warwick (Grande Bretagne), avec V. Betz, I. Burkhardt, G. Friesecke, P. Gill.

RSH Workshop, 9-13 mai 2008, Universite Pierre et Marie Curie - Paris VI (France), avec J. Toulouse

Twenty Years ELF, 21-24 Juin 2010, Paris, E. Alikhani, B. Braïda, I. Fourré, O. Parisel, J. Pilmé, J.P. Piquemal

van der Waals forces in DFT, RPA and beyond, workshop CECAM, 28 juin- 2 juillet 2010, Lausanne (Suisse), avec J. Ángyán, J. Dobson, S. Lebegue

“Perspectives and Challenges of Many-Particle Methods”, workshop CECAM, 19-23 septembre 2011, Bremen (Allemagne), avec T. Frauenhofer, A. Lichtenstein, C. Ochsenfeld

“Workshop on Maximum Probability Domains”, 17-18 novembre 2011, Paris, avec B. Braïda

“Kathmandu 2012 Workshop on Theoretical Chemistry”, 30 avril-4 mai 2012, Katmandou (Nepal), avec R. Carbo-Dorca et J. Karwowski

“Current Topics in Theoretical Chemistry”, 25-19 août 2014, Nha Trang (Vietnam), avec plusieurs collègues

En plus, j'ai organisé plusiers mini-colloques (de 1-2 jours) dans le cadre du GdR "DFT", Paris,  de l'ACI "Simulation moléculaire", et de l’ANR Wademecom.

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