Julien Toulouse
Laboratoire de Chimie Théorique, Sorbonne Université & CNRS, IUF, Paris, France


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Google Scholar / ResearcherID: A-1376-2010 / ORCID: 0000-0003-2855-1835


[83] Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
E. Giner, D. Traore, B. Pradines, J. Toulouse, submitted.
[PDF] [HAL] [arXiv]

[82] Review of approximations for the exchange-correlation energy in density-functional theory
J. Toulouse, to appear as a book chapter in the book "Density Functional Theory"
[PDF] [HAL] [arXiv]

[81] Relativistic density-functional theory based on effective quantum electrodynamics
J. Toulouse, SciPost Chem. 1, 002 1-34 (2021)
[PDF] [HAL] [arXiv]

[80] Short-range correlation energy of the relativistic homogeneous electron gas
J. Paquier, J. Toulouse, International Journal of Quantum Chemistry, e26685 1-11 (2021)
[PDF] [HAL] [arXiv]

[79] Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
 Y. Yao, E. Giner, J. Li, J. Toulouse, C. J. Umrigar, Journal of Chemical Physics 153, 124117 1-13 (2020)
[PDF] [sup mat] [HAL] [arXiv]

[78] Relativistic short-range exchange energy functionals beyond the local-density approximation
J. Paquier, E. Giner, J. Toulouse, Journal of Chemical Physics 152, 214106 1-11 (2020)
[PDF] [sup mat] [HAL] [arXiv]

[77] A basis-set error correction based on density-functional theory for strongly correlated molecular systems
E. Giner, A. Scemama, P.-F. Loos, J. Toulouse, Journal of Chemical Physics 152, 174104 1-16 (2020) JCP Editor's pick
[PDF] [HAL] [arXiv]

[76] Density-based basis-set incompleteness correction for GW methods
P.-F. Loos, B. Pradines, A. Scemama, E. Giner, J. Toulouse, Journal of Chemical Theory and Computation 16, 1018-1028 (2020)
[PDF] [sup mat] [HAL] [arXiv]

[75] Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
S. Śmiga, I. Grabowski, M. Witkowski, B. Mussard, J. Toulouse, Journal of Chemical Theory and Computation 16, 211-223 (2020)
[PDF] [HAL] [arXiv]

[74] Chemically accurate excitation energies with small basis sets
E. Giner, A. Scemama, J. Toulouse, P.-F. Loos, Journal of Chemical Physics 151, 144118 1-10 (2019)
[PDF] [sup mat] [HAL] [ChemRxiv]

[73] Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
T. Gould, S. Pittalis, J. Toulouse, E. Kraisler, L. Kronik, Physical Chemistry Chemical Physics 21, 19805-19815 (2019) HOT PCCP article
[PDF] [HAL] [ChemRxiv]

[72] Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
C. Kalai, B. Mussard, J. Toulouse,  Journal of Chemical Physics 151, 074102 1-11 (2019)
[PDF] [HAL] [arXiv]

[71] Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
F. Zapata, E. Luppi, J. Toulouse, Journal of Chemical Physics 150, 234104 1-10 (2019)
[PDF] [HAL] [arXiv]

[70] Quantum Package 2.0: An open-source determinant-driven suite of programs
Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J.-P. Malrieu, M. Véril, M. Caffarel, P.-F. Loos, E. Giner, A. Scemama, Journal of Chemical Theory and Computation 15, 3591-3609 (2019)
[PDF] [HAL] [arXiv] [ChemRxiv]

[69] A density-based basis-set correction for wave function theory
P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse, E. Giner, Journal of Physical Chemistry Letters 10, 2931-2937 (2019)
[PDF] [sup mat] [HAL] [arXiv] [ChemRxiv]

[68] A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA
V. Olevano, J. Toulouse, P. Schuck, Journal of Chemical Physics 150, 084112 1-12 (2019) JCP Editor's pick
[PDF] [HAL] [arXiv]

[67] Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
A. Ferté, E. Giner, J. Toulouse, Journal of Chemical Physics 150, 084103 1-10 (2019) JCP Editor's pick
[PDF] [HAL] [arXiv]

[66] Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
E. Giner, B. Pradines, A. Ferté, R. Assaraf, A. Savin, J. Toulouse, Journal of Chemical Physics 149, 194301 1-15 (2018) JCP Editor's pick
[PDF] [HAL] [arXiv]

[65] Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
J. Paquier, J. Toulouse, Journal of Chemical Physics 149, 174110 1-13 (2018)
[PDF] [sup mat] [HAL] [arXiv]

[64] Range-separated density-functional theory applied to the beryllium dimer and trimer
P. Reinhardt, J. Toulouse, A. Savin, Theoretical Chemistry Accounts 137, 168 1-8 (2018)
[PDF] [sup mat] [HAL] [arXiv]

[63] On the optimal basis set for electron dynamics in strong laser fields: The case of molecular ion H2+
M. Labeye, F. Zapata, E. Coccia, V. Véniard, J. Toulouse, J. Caillat,  R. Taı̈eb, E. Luppi, Journal of Chemical Theory and Computation 14, 5846-5858 (2018)
[PDF] [sup mat] [HAL] [arXiv]

[62] Multiconfigurational short-range density-functional theory for open-shell systems
E. D. Hedegĺrd, J. Toulouse, H. J. Aa. Jensen, Journal of Chemical Physics 148, 214103 1-15 (2018)
[PDF] [HAL] [arXiv]

[61] A general range-separated double-hybrid density-functional theory
C. Kalai, J. Toulouse, Journal of Chemical Physics 148, 164105 1-16 (2018) JCP Editor's pick, JCP Editors' Choice for 2018
[PDF] [HAL] [arXiv]

[60] Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection
E. Rebolini, A. M. Teale, T. Helgaker, A. Savin, J. Toulouse, Molecular Physics 116, 1443-1451 (2018)
[PDF] [HAL] [arXiv]

[59] Time-dependent linear-response variational Monte Carlo
B. Mussard, E. Coccia, R. Assaraf, M. Otten, C. J. Umrigar, J. Toulouse, Advances in Quantum Chemistry Vol. 76, 255-270 (2018)
[PDF] [HAL] [arXiv]

[58] Casimir-Polder size consistency - a constraint violated by some dispersion theories
T. Gould, J. Toulouse, J. G. Ángyán, J. F. Dobson, Journal of Chemical Theory and Computation 13, 5829-5833 (2017)
[PDF] [HAL] [arXiv]

[57] Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets
E. Coccia, R. Assaraf, E. Luppi, J. Toulouse, Journal of Chemical Physics 147, 014106 1-9 (2017)
[PDF] [HAL] [arXiv]

[56] Fractional-charge and fractional-spin errors in range-separated density-functional theory
B. Mussard, J. Toulouse, Molecular Physics 115, 161-173 (2017)
[PDF] [HAL] [arXiv]

[55] Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
S. Śmiga, O. Franck, B. Mussard, A. Buksztel, I. Grabowski, E. Luppi, J. Toulouse, Journal of Chemical Physics 145, 144102 1-12 (2016)
[PDF] [HAL] [arXiv]

[54] Blind test of density-functional-based methods on intermolecular interaction energies
D. E. Taylor, J. G. Ángyán, G. Galli, C. Zhang, F. Gygi, K. Hirao, J.-W. Song, K. Rahul, O. A. von Lilienfeld, R. Podeszwa, I. W. Bulik, T. M. Henderson, G. E. Scuseria, J. Toulouse, R. Peverati, D. G. Truhlar, K. Szalewicz, Journal of Chemical Physics 145, 124105 1-20 (2016)
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[53] Gaussian continuum basis functions for calculating high-harmonic generation spectra
E. Coccia, B. Mussard, M. Labeye, J. Caillat, R. Taďeb, J. Toulouse, E. Luppi, International Journal of Quantum Chemistry 116, 1120-1131 (2016)
[PDF] [HAL] [arXiv]

[52] Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions
E. Giner, R. Assaraf, J. Toulouse, Molecular Physics 114, 910-920 (2016)
[PDF] [HAL] [arXiv]

[51] Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
E. Rebolini, J. Toulouse, Journal of Chemical Physics 144, 094107 1-14 (2016)
[PDF] [HAL] [arXiv]

[50] Introduction to the variational and diffusion Monte Carlo methods
J. Toulouse, R. Assaraf, C. J. Umrigar, Advances in Quantum Chemistry Vol. 73, 285-314 (2016)
[PDF] [HAL] [arXiv]

[49] Range-separated double-hybrid density-functional theory applied to periodic systems
G. Sansone, B. Civalleri, D. Usvyat, J. Toulouse, K. Sharkas, L. Maschio, Journal of Chemical Physics 143, 102811 1-11 (2015)
[PDF] [sup mat] [HAL] [arXiv]

[48] Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights
B. Mussard, P. Reinhardt, J. G. Ángyán, J. Toulouse, Journal of Chemical Physics 142, 154123 1-8 (2015)
[PDF] [Erratum] [sup mat] [HAL] [arXiv]

[47] Calculating excitation energies by extrapolation along adiabatic connections
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin, Physical Review A 91, 032519 1-8 (2015)
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[46] Excited states from range-separated density-functional perturbation theory
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin, Molecular Physics 113, 1740-1749 (2015)
[PDF] [HAL] [arXiv]

[45] Basis convergence of range-separated density-functional theory
O. Franck, B. Mussard, E. Luppi, J. Toulouse, Journal of Chemical Physics 142, 074107 1-9 (2015)
[PDF] [HAL] [arXiv]

[44] Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers
T. Gould, J. Toulouse, Physical Review A 90, 050502(R) 1-5 (2014)
[PDF] [sup mat] [HAL] [arXiv]

[43] Excitation energies along a range-separated adiabatic connection
E. Rebolini, J. Toulouse, A. M. Teale, T. Helgaker, A. Savin, Journal of Chemical Physics 141, 044123 1-9 (2014)
[PDF] [sup mat] [HAL] [arXiv]

[42] Double-hybrid density-functional theory applied to molecular crystals
K. Sharkas, J. Toulouse, L. Maschio, B. Civalleri, Journal of Chemical Physics 141, 044105 1-8 (2014)
[PDF] [HAL] [arXiv]

[41] Relever le défi de la résolution de l’équation de Schrödinger
T. Leininger, J. Toulouse, L'Actualité Chimique 382-383, 13-21 (2014)
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[40] Double-hybrid density-functional theory with meta-generalized-gradient approximations
S. M. O. Souvi, K. Sharkas, J. Toulouse, Journal of Chemical Physics 140, 084107 1-6 (2014)
[PDF] [sup mat] [HAL] [arXiv]

[39] Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
A. Stoyanova, A. M. Teale, J. Toulouse, T. Helgaker, E. Fromager, Journal of Chemical Physics 139, 134113 1-16 (2013)
[PDF] [HAL] [arXiv]

[38] Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
J. Toulouse, E. Rebolini, T. Gould, J. F. Dobson, P. Seal, J. G. Ángyán, Journal of Chemical Physics 138, 194106 1-9 (2013)
[PDF] [HAL] [arXiv]

[37] Electronic excitations from a linear-response range-separated hybrid scheme
E. Rebolini, A. Savin, J. Toulouse, Molecular Physics 111, 1219-1234 (2013)
[PDF] [HAL] [arXiv]

[36] Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H2 molecule
E. Rebolini, J. Toulouse, A. Savin, in "Concepts and Methods in Modern Theoretical Chemistry, Vol. 1: Electronic Structure and Reactivity", CRC Press, 367-390, (2013)
[PDF] [HAL] [arXiv]

[35] A multiconfigurational hybrid density-functional theory
K. Sharkas, A. Savin, H. J. Aa. Jensen, J. Toulouse, Journal of Chemical Physics 137, 044104 1-10 (2012)
[PDF] [HAL] [arXiv]

[34] Approaching chemical accuracy with quantum Monte Carlo
F. R. Petruzielo, J. Toulouse, C. J. Umrigar, Journal of Chemical Physics 136, 124116 1-5 (2012)
[PDF] [sup mat] [HAL] [arXiv] JCP Editors' Choice for 2012

[33] Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings
P. Reinhardt, J. Toulouse, R. Assaraf, C. J. Umrigar, P. E. Hoggan, in "Advances in Quantum Monte Carlo", ACS Symposium Series 1094, 53-63 (2012)
[PDF] [HAL] [arXiv]

[32] Quantum Monte Carlo calculations of electronic excitation energies: The case of the singlet n → π∗ (CO) transition in acrolein
J. Toulouse, M. Caffarel, P. Reinhardt, P. E. Hoggan, C. J. Umrigar, in "Advances in the Theory of Quantum Systems in Chemistry and Physics", Progress in Theoretical Chemistry and Physics 22, 345-353 (2012)
[PDF] [HAL] [arXiv]

[31] Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach
J. G. Ángyán, R.-F. Liu, J. Toulouse, G. Jansen, Journal of Chemical Theory and Computation 7, 3116–3130 (2011)
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[30] Rationale for a new class of double-hybrid approximations in density-functional theory
J. Toulouse, K. Sharkas, E. Brémond, C. Adamo, Journal of Chemical Physics 135, 101102 (2011)
[PDF] [HAL] [arXiv] JCP Editors' Choice for 2011

[29] Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
J. Toulouse, W. Zhu, A. Savin, G. Jansen, J. G. Ángyán, Journal of Chemical Physics 135, 084119 1-8 (2011)
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[28] Quantum Monte Carlo with Jastrow-Valence-Bond wave functions
B. Braďda, J. Toulouse, M. Caffarel, C. J. Umrigar, Journal of Chemical Physics 134, 084108 1-11 (2011)
[PDF] [HAL] [arXiv]

[27] Double-hybrid density-functional theory made rigorous
K. Sharkas, J. Toulouse, A. Savin, Journal of Chemical Physics 134, 064113 1-9 (2011)
[PDF] [HAL] [arXiv] JCP Editors' Choice for 2011

[26] Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials
F. R. Petruzielo, J. Toulouse, C. J. Umrigar, Journal of Chemical Physics 134, 064104 1-7 (2011)
[PDF] [sup mat] [HAL] [arXiv]

[25] Combining density-functional theory and density-matrix-functional theory
D. R. Rohr, J. Toulouse, K. Pernal, Physical Review A 82, 052502 1-4 (2010)
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[24] Range-separated density-functional theory with the random phase approximation: Detailed formalism and illustrative applications
J. Toulouse, W. Zhu, J. G. Ángyán, A. Savin, Physical Review A 82, 032502 1-15 (2010)
[PDF] [HAL] [arXiv]

[23] About the collapse of the 3.3 µm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment
F. Pauzat, J. Pilmé, J. Toulouse, Y. Ellinger, Journal of Chemical Physics 133, 054301 1-6 (2010)
[PDF]

[22] Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
W. Zhu, J. Toulouse, A. Savin, J. G. Ángyán, Journal of Chemical Physics 132, 244108 1-9 (2010͒)
[PDF] [HAL] [arXiv]

[21] Compact and flexible basis functions for quantum Monte Carlo calculations
F. R. Petruzielo, J. Toulouse, C. J. Umrigar, Journal of Chemical Physics 132, 094109 1-7 (2010͒)
[PDF] [HAL] [arXiv]

[20] Excited states of methylene from quantum Monte Carlo
P. M. Zimmerman, J. Toulouse, Z. Zhang, C. B. Musgrave, C. J. Umrigar, Journal of Chemical Physics 131, 124103 1-7 (2009)
[PDF]

[19] Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
J. Toulouse, I. C. Gerber, G. Jansen, A. Savin, J. G. Ángyán, Physical Review Letters 102, 096404 1-4 (2009)
[PDF] [HAL] [arXiv] Highly Cited Paper (ISI Web of Knowledge)

[18] Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes
J. W. Lawson, C. W. Bauschlicher Jr, J. Toulouse, C. Filippi, C. J. Umrigar, Chemical Physics Letters 466, 170–175 (2008)
[PDF]

[17] Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
J. Toulouse, C. J. Umrigar, Journal of Chemical Physics 128, 174101 1-14 (2008)
[PDF] [HAL] [arXiv]

[16] Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density
J. Toulouse, R. Assaraf, C. J. Umrigar,  Journal of Chemical Physics 126, 244112 1-11 (2007)
[PDF] [HAL] [arXiv]

[15] Alleviation of the Fermion-sign problem by optimization of many-body wave functions
C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, R. G. Hennig, Physical Review Letters 98, 110201 1-4 (2007)
[PDF] [Erratum] [HAL] [arXiv] Highly Cited Paper (ISI Web of Knowledge)

[14] Optimization of quantum Monte Carlo wave functions by energy minimization
J. Toulouse, C. J. Umrigar,  Journal of Chemical Physics 126, 084102 1-16 (2007)
[PDF] [HAL] [arXiv]

[13] On the universality of the long/short-range separation in multi-configurational density functional theory
E. Fromager, J. Toulouse, H. J. Aa. Jensen, Journal of Chemical Physics 126, 074111 1-9 (2007)
[PDF]

[12] Model hamiltonians in density functional theory
P. Gori-Giorgi, J. Toulouse, A. Savin , in "High-dimensional Partial Differential Equations in Science and Engineering", CRM Proceedings & Lecture Notes 41, 117-130 (2007)
[PDF] [HAL] [arXiv]

[11] Local density approximation for long-range or for short-range energy functionals?
J. Toulouse, A. Savin, Journal of Molecular Structure (Theochem) 762, 147-150 (2006)
[PDF] [HAL] [arXiv]

[10] Scaling relations, virial theorem and energy densities for long-range and short-range density functionals
J. Toulouse, P. Gori-Giorgi, A. Savin, International Journal of Quantum Chemistry 106, 2026-2034 (2006)
[PDF] [HAL] [arXiv]

[9]  A short-range correlation energy density functional with multi-determinantal reference
J. Toulouse, P. Gori-Giorgi, A. Savin, Theoretical Chemistry Accounts 114, 305-308 (2005)
[PDF] [HAL] [arXiv]

[8] van der Waals forces in density functional theory: Perturbational long-range electron interaction corrections
J. G. Ángyán, I. C. Gerber, A. Savin, J. Toulouse, Physical Review A 72, 012510 1-9 (2005)
[PDF] [HAL] [arXiv] Highly Cited Paper (ISI Web of Knowledge)

[7] Simple model for the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction
J. Toulouse, Physical Review B 72, 035117 1-13 (2005)
[PDF] [HAL] [arXiv]

[6] Exchange-correlation potentials and local energies per particle along non-linear adiabatic connection
J. Toulouse, F. Colonna, A. Savin, Molecular Physics 103, 2725-2734 (2005)
[PDF] [HAL] [arXiv]

[5] Short-range exchange and correlation energy density functionals: Beyond the local density approximation
J. Toulouse, F. Colonna, A. Savin, Journal of Chemical Physics 122, 014110 1-10 (2005)
[PDF] [HAL] [arXiv]

[4] Long-range/short-range separation of the electron-electron interaction in density functional theory
J. Toulouse, F. Colonna, A. Savin, Physical Review A 70, 062505 1-16 (2004)
[PDF] [HAL] [arXiv] Highly Cited Paper (ISI Web of Knowledge)

[3] Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
J. Toulouse, A. Savin, H.-J. Flad, International Journal of Quantum Chemistry 100, 1047-1056 (2004)
[PDF] [HAL] [arXiv]

[2] Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Krieger Chen Iafrate Savin model
J. Toulouse, A. Savin, C. Adamo, Journal of Chemical Physics 117, 10465-10473 (2002)
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[1] A new hybrid functional including a meta-GGA approach
J. Toulouse, C. Adamo, Chemical Physics Letters 362, 72-78 (2002)
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Autres publications / other publications

Foreword for special issue of Molecular Physics in honour of Andreas Savin
P. Gori-Giorgi, T. Helgaker, G. Scuseria, B. Silvi, J. Toulouse, Molecular Physics 114, 909, (2016)
[PDF]

Développements méthodologiques en chimie quantique : méthodes de Monte Carlo quantique et théorie de la fonctionnelle de la densité
J. Toulouse, Habilitation ŕ diriger des recherches, Université Pierre et Marie Curie, Paris (2012)
[PDF] [TEL]

Extension multidéterminantale de la méthode de Kohn-Sham en théorie de la fonctionnelle de la densité par décomposition de l'interaction électronique en contributions de longue portée et de courte portée
J. Toulouse, Thčse de doctorat / PhD thesis, Université Pierre et Marie Curie, Paris (2005)
[PDF] [TEL]