and 
backbones,A. Savin, K. Vogel, H. Preuss, H. Stoll, R. Nesper, H-G. von Schnering,
J. Am. Chem. Soc. 110, 373 (1988).
Production scientifique
Andreas Savin
Section 13
Laboratoire de Chimie Théorique
UMR 7616
CNRS et Université Pierre et Marie Curie
21/08/2024
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).
[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).
[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).
[6] On the use of atom-localized molecular orbitals,
V. E. Sahini, A. Savin,
Z. Naturf. 36 a, 415 (1981).
[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).
[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).
[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).
[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.
[12] Molecular correlation energies obtained with a nonlocal density functional,
A. Savin, U. Wedig, H. Preuss, H. Stoll, Phys. Rev. Letters 53, 2087 (1984).
[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.
[14] An application of correlation energy density functionals to atoms and molecules,
A. Savin, H. Stoll, H. Preuss,
Theor. Chim. Acta 70, 407 (1986).
[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 and backbones,
A. Savin, K. Vogel, H. Preuss, H. Stoll, R. Nesper, H-G. von Schnering,
J. Am. Chem. Soc. 110, 373 (1988).
[18] Influence of substituents on bond lengths,
H. Hayd, A. Savin, H. Preuss, H. Stoll, G. Becker,
J. Mol. Struct. (Theochem) 165, 87 (1988).
[19] Atomic correlation energy differences by means of a polarization potential,
P. Fuentealba, H. Stoll, A. Savin,
Phys. Rev. A 38, 483 (1988).
[20] A combined density functional and configuration interaction method,
A. Savin,
Int. J. Quantum Chem. S22, 59 (1988).
[21] Energy-adjusted pseudopotentials for rare earth elements,
M. Dolg, H. Stoll, A. Savin, H. Preuss,
Theor. Chim. Acta 75, 173 (1989).
[22] Changes in L-Shell correlation energies with a combined density functional and configuration interaction method,
A. Savin,
J. chim. phys. 84, 757 (1989).
[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).
[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).
[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).
[27] Electron affinities of alkaline-earth-metal atoms,
P. Fuentealba, A. Savin, H. Stoll, H. Preuss,
Phys. Rev. A 41 , 1238 (1990).
[28] Pseudopotential investigations on the molecules 
, 
and 
,
W. Plass, A. Savin, H. Stoll, H.Preuss, R. Nesper, H. G. von Schnering,
Inorg. Chem. 29, 860 (1990).
[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).
[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.
[31] Contribution to electron density analysis. I. Shell structure of atoms,
M. Kohout, A. Savin, H. Preuss,
J. Chem. Phys. 95, 1928 (1991).
[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).
[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).
[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).
[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).
[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).
[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).
[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).
[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).
[42] Classification of chemical bonds based on topological analysis of electron localization functions,
B. Silvi, A. Savin,
Nature 371, 683 (1994).
[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).
[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).
[46] Characterization of the Bonding in 
and 
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 
und 
Kristallstruktur und theoretische Untersuchung der Molekülstruktur von 
.
H.Binder, I.Duttlinger, H.Loos, K.Locke, A.Pfitzner, H.J.Flad, A.Savin,M.Kohout,
Z. anorg. allg. Chem. 621, 400 (1995).
[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).
[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)
[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).
[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).
[52] Density functionals for the Yukawa electron-electron interaction.
A. Savin, H.-J. Flad,
Int. J. Quantum Chem. 56, 327 (1995).
[53] An ab initio investigation of the molecules 
, CuX, 
and 
(X=Si, Ge and Sn),
W. Plass, H. Stoll, H. Preuss, A. Savin,
J. Mol. Structure (Theochem) 339, 67 (1995).
[54] Pseudopotential periodic Hartree-Fock study of 
and 
systems,
R. Llusar, A. Beltrán, J. Andrés, B. Silvi, A. Savin,
J. Phys. Chem. 99, 12483 (1995).
[55] Generation and characterization of diphosphene and triphosphene radical anions. Computational studies on the structure and stability of 
,
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).
[56] Topological analysis of the electron localization function applied to delocalized bonds.
A. Savin, B. Silvi, F. Colonna,
Can. J. Chem. 74, 1088 (1996).
[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.
[58] Atomic shell strucutre and electron numbers.
M. Kohout, A. Savin,
Int. J. Quantum Chem. 60, 875 (1996).
[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.
[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).
[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.
[62] A correlation-energy functional for multideterminantal wavefunctions,
B. Miehlich, H. Stoll, A. Savin,
Mol. Phys. 91, 527 (1997).
[63] Topologische Bifurkationsanalyse: Elektronenstruktur von 
, Topological Bifurcation Analysis: Electronic Structure of 
,
D. Marx, A. Savin,
Angew. Chem. 109, 2168 (1997),Angew. Chem. Int. Ed. Engl. 36, 2077 (1997).
[64] Chemische Bindung anschaulich: die Elektronen-Lokaliserungs-Funktion,
Th. F. Fässler, A. Savin,
Chemie in unserer Zeit 31, 110 (1997).
[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.
[66] The analysis of "empty space" in the 
structure,
Y. Grin, U. Wedig, F. Wagner, H.G. von Schnering, A. Savin,
Journal of Alloys and Compounds 255, 203 (1997).
[67] Influence of the core-valence separation on the electron localization function,
M. Kohout, A. Savin,
J. Comp. Chem., 18, 1431 (1997).
[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).
[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).
[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).
[72] Relationship of Kohn-Sham eigenvalues to excitation energies,
A. Savin, C.J. Umrigar, X. Gonze,
Chem. Phys. Letters 288, 391 (1998).
[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.
[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.
[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).
[76] How malonaldehyde bonds change during proton transfer,
X. Krokidis, V. Goncalves, A. Savin, B. Silvi,
J. Phys. Chem. 102, 5065 (1998).
[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).
[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).
[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.
[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).
[81] Extrapolating the Correlation Energy,
P. Y. Ayala, G.E. Scuseria, A. Savin,
Chem. Phys. Letters 307, 227, (1999).
[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).
[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).
[84] Local exchange-correlation energy density functional for monotonically decaying densities,
A. Savin, F. Colonna,
J. Mol. Structure (Theochem) 501-502, 39 (2000).
[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).
[86] Crystal structures and pressure-induced redox reaction of 
to 
,
B. Schüpp, P. Heines, A. Savin, H.-L. Keller,
Inorg. Chem. 39, 732 (2000).
[87] Bounding the extrapolated correlation energy using Padé approximants,
S. Iyengar, G. Scuseria, A. Savin,
Int. J. Quantum Chemistry 79, 222 (2000).
[88] A spectral analysis of the correlation energy,
A. Savin, F. Colonna,
J. Molec. Structure (TheoChem) 527, 121 (2000).
[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)
[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).
[91] Auf der Suche nach dem Valenzstrich,
J. Flad, A. Savin,
CHEMKON 3, 126 (2001).
[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).
[93] Bonding analysis of hydrogenated lithium clusters using the electron localization function ELF,
P. Fuentealba, A. Savin,
J. Phys. Chem A 105, 11531 (2001).
[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).
[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.
[96] Coupled-cluster calculations using local potentials,
C. Gutle, J.L. Heully, J.B. Krieger, A. Savin,
Phys. Rev. A 66, 12504 (2002).
[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).
[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).
[99] Electron Probability Distribution in AIM and ELF Basins,
E. Chamorro, P. Fuentealba, A. Savin,
J. Comp. Chem. 24, 496 (2003).
[100] Adiabatic connection approach to density functional theory of electronic systems,
A. Savin, F. Colonna, R. Pollet,
Int. J. Quantum Chem. 94, 166 (2003).
[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.
[102] Correlation energy per particle from the coupling constant integration,
F. Colonna, D. Maynau, A. Savin,
Phys. Rev. A. 68, 12505 (2003)
[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).
[104] Hohenberg-Kohn theory including spin magnetism and magnetic fields,
W. Kohn , A. Savin, C. Ullrich
Intern. J. Quantum Chem. 100, 20 (2004).
[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.
[106] Phase transition in iodine: a chemical picture,
A. Savin,
J. Phys. Chem. Solids 12, 2025 (2004).
[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.
[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.
[109] Maximal Probability Domains in Linear Molecules,
A. Gallegos , R. Carbó-Dorca , F. Lodier , E. Cancès, A. Savin,
J. Comp. Chem. 26, 455 (2005).
[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.
[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.
[112] The electron localization function (ELF) and its relatives: interpretations and difficulties,
A. Savin,
Theochem 727, 127 (2005).
[113] On the significance of ELF basins
A. Savin
J. Chem. Sci. 117, 473 (2005).
[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.
[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.
[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.
[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.
[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.
[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.
[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).
[121] Maximum probability domains from Quantum Monte Carlo calculations,
A. Scemama,M. Caffarel, A. Savin
J. Comp. Chem. 28, 442 (2007).
[122] Orbital spaces and density functional theory,
C. Gutlé, A. Savin
Phys. Rev. A 75, 032519 (2007).
[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.
[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.
[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.
[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.
[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)
[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)
[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)
[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
[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).
[132] Hybrid functionals with local range separation,
A. Krukau, G. E. Scuseria, J.P. Perdew, A. Savin
J. Chem. Phys. 129, 124103 (2008)
[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)
[134] Is size-consistency possible with density functional approximations?
A. Savin
Chem. Phys. 356, 91, 2009; doi:10.1016/j.chemphys.2008.10.023
[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.
[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.
[137] Potential−driven adiabatic connection in density functional theory,
A. Savin,
J. Chem. Theory Comput. 5, 822 (2009); arXiv:0902.2543v1
[138] Range separation combined with the Overhauser model:
Application to the 
molecule along the dissociation curve
P. Gori-Giorgi, A. Savin
Intern. J. Quantum Chem. 109, 1950 (2009).
[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).
[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).
[141] Charge density reconstitution from approximate exchange-correlation holes,
P. Gori-Giorgi, J. G. Ángyán, A. Savin
Can. J. Chem. 87, 1444 (2009).
[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.
[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).
[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].
[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]
[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)
[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
[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
[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/
[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)
DOI: 10.1063/1.3592782
[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).
[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).
[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 .
[154] Maximum Probability Domains in Crystals: the Rock-salt Structure
M. Causà, A. Savin
J. Phys. Chem. A 115, 13139 (2011).
[155] A multiconfigurational hybrid density-functional theory
K. Sharkas, A. Savin, H.-J. Aa. Jensen, J. Toulouse
J. Chem Phys, 137, 044104 (2012).
[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
[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.
[158] Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the 
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
[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
[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
[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
[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.
[163] Décrire la structure éléctroniqué avec des fonctionnéllés de la dénsité
C. Adamo, E. Rebolini, A. Savin
Actualité Chimique. 382-383, 22 (2014)
[164] Towards a systematic way to correct density functional approximations
A. Savin
J. Chem. Phys. 140, 18A509 (2014)
[165] Limits of the concept of reactivity
A. Savin
Indian J. Chem. 53A, 933 (2014)
[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)
[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)
[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)
[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
[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
[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)
[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)
supporting information
[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
[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)
[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
[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
[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
[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
[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
[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
[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
[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
[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
Erratum
J. Chem. Phys. 150, 219906 (2019); https://doi.org/10.1063/1.5110025
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[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
[197] Concluding remarks for the new horizons in density functional theory Faraday Discussion
Andreas Savin
Faraday Discussions 224, 509 (2020); doi: 10.1039/D0FD00109K
[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
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
[200] Should We Gain Confidence from the Similarity of Results between Methods?
Pascal Pernot, Andreas Savin
Computation 10, 27 (2022); doi:10.3390/computation10020027
[201] Two-particle coalescence conditions revisited
Jacek Karwowski, Andreas Savin
Mol. Phys. 120 e2069055 (2022); doi:10.1080/00268976.2022.2069055 arXiv:2204.09897
[202] The effect of uncertainty on building blocks of molecules
Anthony Scemama, Andreas Savin
J. Chem. Phys. 156, 234302 (2022); DOI: 10.1063/5.0091681
arXiv: 2203.08640
[203] 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.
Phys. Chem. Chem. Phys. 24, 28700 (2022) DOI: 10.1039/d2cp02827a
ChemRxiv: 2022-l3j2v DOI:10.26434/chemrxiv-2022-13j2v
[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
Density Functionals for Many-Particle Systems
Proceedings of the Workshop on Density Functionals for Many-Particle Systems, 2–29 September 2019, Singapore
Lecture Note Series of the IMS,
edited by B.-G.~Englert, H.~Siedentop, M.-I.~Trappe,
World Scientific (2022),
p. 345
DOI: 10.1142/13303
arXiv: 2112.13139
[205] Correcting models with long-range electron interaction using generalized cusp conditions
Andreas Savin, Jacek Karwowski
J. Phys. Chem. A 127, 1377 (2023)
DOI: 10.1021/acs.jpca.2c08426
arXiv: 2301.12308
[206] On connecting density functional approximations to theory
Andreas Savin
in Density Functional Theory, Springer series on Molecular Modeling and Simulation, Vol. 1,
edited by E. Cancès and G. Friesecke,
Springer (2023) p. 91
DOI: 10.1007/978-3-031-22340-2_2
arXiv:2011.04433
[207] Erfonium: A Hooke Atom with Soft Interaction Potential
Jacek Karwowksi, Andreas Savin
in Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology (QSCP 2022),
edited by Ireneusz Grabowski, Karolina Slowik, Erkki J. Brändas, and Jean Maruani,
Springer Nature
Progress in Theoretical Chemistry and Physics, 34, 69 (2024)
DOI: 10.1007/978-3-031-52078-5_5
arXiv:2308.12717
[208] Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement
Andreas Savin, Jacek Karwowski
J. Chem. Phys. 159, 134107 (2023)
DOI: 10.1063/5.0167851
arXiv: 2310.11073
[209] What is the number of electrons in a spatial domain?
Anthony Scemama, Andreas Savin
Comprehensive Computational Chemistry , series edited by M. Yañez and R. J. Boyd, volume 2 edited by Paul Popelier, p. 13-27, Elsevier 2023
http://dx.doi.org/10.1016/B978-0-12-821978-2.00046-5
arXiv:2205.09365
[210] Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection
Anthony Scemama, Andreas Savin
J. Comp. Chem. 15, 2091 (2024)
https://doi.org/10.1002/jcc.27378
arXiv:2404.19405
[211] Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function
Anthony Scemama, Andreas Savin
J. Phys. Chem. A 128, 4923 (2024),
DOI: 10.1021/acs.jpca.4c01888
https://pubs.acs.org/doi/10.1021/acs.jpca.4c01888
arXiv:2405.12618
[212] Long-Range Configuration Interaction with an Ab Initio Short-Range Correction and an Asymptotic Lower Bound
Anthony Scemama, Andreas Savin
J. Phys. Chem. A 128, 6316 (2024),
DOI: 10.1021/acs.jpca.4c02837
https://doi.org/10.1021/acs.jpca.4c02837
arXiv:2407.09151
Publications soumises:
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
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.