Julien Toulouse, Ph.D. - Publications

Affiliations: 
Sorbonne Université, Paris, France 
Area:
Electronic-structure theory
Website:
http://www.lct.jussieu.fr/pagesperso/toulouse

82 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Traore D, Toulouse J, Giner E. Basis-set correction for coupled-cluster estimation of dipole moments. The Journal of Chemical Physics. 156: 174101. PMID 35525643 DOI: 10.1063/5.0087794  0.402
2022 Traore D, Giner E, Toulouse J. Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model. The Journal of Chemical Physics. 156: 044113. PMID 35105076 DOI: 10.1063/5.0076128  0.47
2021 Yao Y, Giner E, Anderson TA, Toulouse J, Umrigar CJ. Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections. The Journal of Chemical Physics. 155: 204104. PMID 34852493 DOI: 10.1063/5.0072296  0.465
2021 Giner E, Traore D, Pradines B, Toulouse J. Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments? The Journal of Chemical Physics. 155: 044109. PMID 34340379 DOI: 10.1063/5.0057957  0.41
2020 Yao Y, Giner E, Li J, Toulouse J, Umrigar CJ. Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method. The Journal of Chemical Physics. 153: 124117. PMID 33003731 DOI: 10.1063/5.0018577  0.713
2020 Paquier J, Giner E, Toulouse J. Relativistic short-range exchange energy functionals beyond the local-density approximation. The Journal of Chemical Physics. 152: 214106. PMID 32505167 DOI: 10.1063/5.0004926  0.589
2020 Giner E, Scemama A, Loos PF, Toulouse J. A basis-set error correction based on density-functional theory for strongly correlated molecular systems. The Journal of Chemical Physics. 152: 174104. PMID 32384859 DOI: 10.1063/5.0002892  0.571
2019 Loos PF, Pradines B, Scemama A, Giner E, Toulouse J. A Density-Based Basis-Set Incompleteness Correction for GW Methods. Journal of Chemical Theory and Computation. PMID 31891503 DOI: 10.1021/Acs.Jctc.9B01067  0.523
2019 Śmiga S, Grabowski I, Witkowski M, Mussard B, Toulouse J. Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method. Journal of Chemical Theory and Computation. PMID 31816237 DOI: 10.1021/Acs.Jctc.9B00807  0.838
2019 Giner E, Scemama A, Toulouse J, Loos PF. Chemically accurate excitation energies with small basis sets. The Journal of Chemical Physics. 151: 144118. PMID 31615253 DOI: 10.1063/1.5122976  0.476
2019 Gould T, Pittalis S, Toulouse J, Kraisler E, Kronik L. Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 31490521 DOI: 10.1039/C9Cp03633D  0.547
2019 Kalai C, Mussard B, Toulouse J. Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations. The Journal of Chemical Physics. 151: 074102. PMID 31438697 DOI: 10.1063/1.5108536  0.835
2019 Zapata F, Luppi E, Toulouse J. Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra. The Journal of Chemical Physics. 150: 234104. PMID 31228907 DOI: 10.1063/1.5096037  0.555
2019 Loos PF, Pradines B, Scemama A, Toulouse J, Giner E. A Density-Based Basis-Set Correction for Wave Function Theory. The Journal of Physical Chemistry Letters. 2931-2937. PMID 31090432 DOI: 10.1021/Acs.Jpclett.9B01176  0.546
2019 Garniron Y, Applencourt T, Gasperich K, Benali A, Ferte A, Paquier J, Pradines B, Assaraf R, Reinhardt P, Toulouse J, Barbaresco P, Renon N, David G, Malrieu JP, Veril M, et al. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Journal of Chemical Theory and Computation. PMID 31082265 DOI: 10.1021/Acs.Jctc.9B00176  0.423
2019 Olevano V, Toulouse J, Schuck P. A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW+BSE and self-consistent RPA. The Journal of Chemical Physics. 150: 084112. PMID 30823767 DOI: 10.1063/1.5080330  0.321
2019 Ferté A, Giner E, Toulouse J. Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density. The Journal of Chemical Physics. 150: 084103. PMID 30823761 DOI: 10.1063/1.5082638  0.608
2018 Giner E, Pradines B, Ferté A, Assaraf R, Savin A, Toulouse J. Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach. The Journal of Chemical Physics. 149: 194301. PMID 30466264 DOI: 10.1063/1.5052714  0.79
2018 Paquier J, Toulouse J. Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation. The Journal of Chemical Physics. 149: 174110. PMID 30408990 DOI: 10.1063/1.5049773  0.574
2018 Labeye M, Zapata F, Coccia E, Veniard V, Toulouse J, Caillat J, Taïeb R, Luppi E. On the optimal basis set for electron dynamics in strong laser fields: The case of molecular ion H. Journal of Chemical Theory and Computation. PMID 30247900 DOI: 10.1021/Acs.Jctc.8B00656  0.703
2018 Hedegård ED, Toulouse J, Jensen HJA. Multiconfigurational short-range density-functional theory for open-shell systems. The Journal of Chemical Physics. 148: 214103. PMID 29884047 DOI: 10.1063/1.5013306  0.501
2018 Kalai C, Toulouse J. A general range-separated double-hybrid density-functional theory. The Journal of Chemical Physics. 148: 164105. PMID 29716225 DOI: 10.1063/1.5025561  0.85
2018 Rebolini E, Teale AM, Helgaker T, Savin A, Toulouse J. Excitation energies from Görling–Levy perturbation theory along the range-separated adiabatic connection Molecular Physics. 116: 1443-1451. DOI: 10.1080/00268976.2017.1422811  0.829
2018 Reinhardt P, Toulouse J, Savin A. Range-separated density-functional theory applied to the beryllium dimer and trimer Theoretical Chemistry Accounts. 137. DOI: 10.1007/S00214-018-2370-5  0.777
2017 Gould T, Toulouse J, Angyan JG, Dobson JF. Casimir Polder size consistency - a constraint violated by some dispersion theories. Journal of Chemical Theory and Computation. PMID 29111709 DOI: 10.1021/Acs.Jctc.7B00996  0.525
2017 Coccia E, Assaraf R, Luppi E, Toulouse J. Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets. The Journal of Chemical Physics. 147: 014106. PMID 28688444 DOI: 10.1063/1.4991563  0.758
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.53
2016 Śmiga S, Franck O, Mussard B, Buksztel A, Grabowski I, Luppi E, Toulouse J. Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method. The Journal of Chemical Physics. 145: 144102. PMID 27782500 DOI: 10.1063/1.4964319  0.834
2016 Rebolini E, Toulouse J. Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel. The Journal of Chemical Physics. 144: 094107. PMID 26957157 DOI: 10.1063/1.4943003  0.848
2016 Mussard B, Toulouse J. Fractional-charge and fractional-spin errors in range-separated density-functional theory Molecular Physics. 115: 161-173. DOI: 10.1080/00268976.2016.1213910  0.812
2016 Giner E, Assaraf R, Toulouse J. Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions Molecular Physics. 1-11. DOI: 10.1080/00268976.2016.1149630  0.425
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole Von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies Journal of Chemical Physics. 145. DOI: 10.1063/1.4961095  0.43
2016 Coccia E, Mussard B, Labeye M, Caillat J, Taïeb R, Toulouse J, Luppi E. Gaussian continuum basis functions for calculating high-harmonic generation spectra International Journal of Quantum Chemistry. 116: 1120-1131. DOI: 10.1002/Qua.25146  0.819
2015 Sansone G, Civalleri B, Usvyat D, Toulouse J, Sharkas K, Maschio L. Range-separated double-hybrid density-functional theory applied to periodic systems. The Journal of Chemical Physics. 143: 102811. PMID 26374004 DOI: 10.1063/1.4922996  0.85
2015 Mussard B, Reinhardt P, Ángyán JG, Toulouse J. Erratum: "Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights" [J. Chem. Phys. 142, 154123 (2015)]. The Journal of Chemical Physics. 142: 219901. PMID 26049531 DOI: 10.1063/1.4921987  0.78
2015 Mussard B, Reinhardt P, Ángyán JG, Toulouse J. Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights. The Journal of Chemical Physics. 142: 154123. PMID 25903882 DOI: 10.1063/1.4918710  0.799
2015 Franck O, Mussard B, Luppi E, Toulouse J. Basis convergence of range-separated density-functional theory. The Journal of Chemical Physics. 142: 074107. PMID 25702002 DOI: 10.1063/1.4907920  0.855
2015 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Calculating excitation energies by extrapolation along adiabatic connections Physical Review a - Atomic, Molecular, and Optical Physics. 91. DOI: 10.1103/Physreva.91.032519  0.819
2015 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excited states from range-separated density-functional perturbation theory Molecular Physics. DOI: 10.1080/00268976.2015.1011248  0.829
2015 Sansone G, Civalleri B, Usvyat D, Toulouse J, Sharkas K, Maschio L. Range-separated double-hybrid density-functional theory applied to periodic systems Journal of Chemical Physics. 143. DOI: 10.1063/1.4922996  0.827
2015 Toulouse J, Assaraf R, Umrigar CJ. Introduction to the Variational and Diffusion Monte Carlo Methods Advances in Quantum Chemistry. DOI: 10.1016/Bs.Aiq.2015.07.003  0.681
2014 Rebolini E, Toulouse J, Teale AM, Helgaker T, Savin A. Excitation energies along a range-separated adiabatic connection. The Journal of Chemical Physics. 141: 044123. PMID 25084897 DOI: 10.1063/1.4890652  0.822
2014 Sharkas K, Toulouse J, Maschio L, Civalleri B. Double-hybrid density-functional theory applied to molecular crystals. The Journal of Chemical Physics. 141: 044105. PMID 25084879 DOI: 10.1063/1.4890439  0.842
2014 Souvi SM, Sharkas K, Toulouse J. Double-hybrid density-functional theory with meta-generalized-gradient approximations. The Journal of Chemical Physics. 140: 084107. PMID 24588148 DOI: 10.1063/1.4865963  0.854
2014 Gould T, Toulouse J. Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers Physical Review a - Atomic, Molecular, and Optical Physics. 90. DOI: 10.1103/Physreva.90.050502  0.459
2013 Stoyanova A, Teale AM, Toulouse J, Helgaker T, Fromager E. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. The Journal of Chemical Physics. 139: 134113. PMID 24116558 DOI: 10.1063/1.4822135  0.558
2013 Toulouse J, Rebolini E, Gould T, Dobson JF, Seal P, Ángyán JG. Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients. The Journal of Chemical Physics. 138: 194106. PMID 23697408 DOI: 10.1063/1.4804981  0.83
2013 Rebolini E, Savin A, Toulouse J. Electronic excitations from a linear-response range-separated hybrid scheme Molecular Physics. 111: 1219-1234. DOI: 10.1080/00268976.2013.794313  0.822
2012 Sharkas K, Savin A, Jensen HJ, Toulouse J. A multiconfigurational hybrid density-functional theory. The Journal of Chemical Physics. 137: 044104. PMID 22852594 DOI: 10.1063/1.4733672  0.844
2012 Petruzielo FR, Toulouse J, Umrigar CJ. Approaching chemical accuracy with quantum Monte Carlo. The Journal of Chemical Physics. 136: 124116. PMID 22462844 DOI: 10.1063/1.3697846  0.809
2012 Reinhardt P, Toulouse J, Assaraf R, Umrigar CJ, Hoggan PE. Quantum monte carlo facing the hartree-fock symmetry dilemma: The case of hydrogen rings Acs Symposium Series. 1094: 53-63. DOI: 10.1021/bk-2012-1094.ch005  0.564
2011 Ángyán JG, Liu RF, Toulouse J, Jansen G. Correlation Energy Expressions from the Adiabatic-Connection Fluctuation-Dissipation Theorem Approach. Journal of Chemical Theory and Computation. 7: 3116-30. PMID 26598155 DOI: 10.1021/Ct200501R  0.479
2011 Toulouse J, Sharkas K, Brémond E, Adamo C. Communication: rationale for a new class of double-hybrid approximations in density-functional theory. The Journal of Chemical Physics. 135: 101102. PMID 21932868 DOI: 10.1063/1.3640019  0.829
2011 Toulouse J, Zhu W, Savin A, Jansen G, Ángyán JG. Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions. The Journal of Chemical Physics. 135: 084119. PMID 21895171 DOI: 10.1063/1.3626551  0.836
2011 Braïda B, Toulouse J, Caffarel M, Umrigar CJ. Quantum Monte Carlo with Jastrow-valence-bond wave functions. The Journal of Chemical Physics. 134: 084108. PMID 21361528 DOI: 10.1063/1.3555821  0.667
2011 Sharkas K, Toulouse J, Savin A. Double-hybrid density-functional theory made rigorous. The Journal of Chemical Physics. 134: 064113. PMID 21322667 DOI: 10.1063/1.3544215  0.841
2011 Petruzielo FR, Toulouse J, Umrigar CJ. Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials. The Journal of Chemical Physics. 134: 064104. PMID 21322658 DOI: 10.1063/1.3551512  0.827
2010 Pauzat F, Pilmé J, Toulouse J, Ellinger Y. About the collapse of the 3.3 microm CH stretching band with ionization in polycyclic aromatic hydrocarbons: configuration interaction and quantum Monte Carlo studies of the CH fragment. The Journal of Chemical Physics. 133: 054301. PMID 20707526 DOI: 10.1063/1.3465552  0.3
2010 Zhu W, Toulouse J, Savin A, Angyán JG. Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions. The Journal of Chemical Physics. 132: 244108. PMID 20590182 DOI: 10.1063/1.3431616  0.846
2010 Petruzielo FR, Toulouse J, Umrigar CJ. Compact and flexible basis functions for quantum Monte Carlo calculations. The Journal of Chemical Physics. 132: 094109. PMID 20210391 DOI: 10.1063/1.3342062  0.811
2010 Rohr DR, Toulouse J, Pernal K. Combining density-functional theory and density-matrix-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.052502  0.556
2010 Toulouse J, Zhu W, Ángyán JG, Savin A. Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications Physical Review a - Atomic, Molecular, and Optical Physics. 82. DOI: 10.1103/Physreva.82.032502  0.78
2009 Zimmerman PM, Toulouse J, Zhang Z, Musgrave CB, Umrigar CJ. Excited states of methylene from quantum Monte Carlo. The Journal of Chemical Physics. 131: 124103. PMID 19791848 DOI: 10.1063/1.3220671  0.694
2009 Toulouse J, Gerber IC, Jansen G, Savin A, Angyán JG. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. Physical Review Letters. 102: 096404. PMID 19392541 DOI: 10.1103/Physrevlett.102.096404  0.776
2008 Toulouse J, Umrigar CJ. Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules. The Journal of Chemical Physics. 128: 174101. PMID 18465904 DOI: 10.1063/1.2908237  0.719
2008 Lawson JW, Bauschlicher CW, Toulouse J, Filippi C, Umrigar CJ. Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes Chemical Physics Letters. 466: 170-175. DOI: 10.1016/J.Cplett.2008.10.066  0.72
2007 Toulouse J, Assaraf R, Umrigar CJ. Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density. The Journal of Chemical Physics. 126: 244112. PMID 17614542 DOI: 10.1063/1.2746029  0.739
2007 Umrigar CJ, Toulouse J, Filippi C, Sorella S, Hennig RG. Alleviation of the Fermion-sign problem by optimization of many-body wave functions. Physical Review Letters. 98: 110201. PMID 17501026 DOI: 10.1103/Physrevlett.98.110201  0.694
2007 Toulouse J, Umrigar CJ. Optimization of quantum Monte Carlo wave functions by energy minimization. The Journal of Chemical Physics. 126: 084102. PMID 17343435 DOI: 10.1063/1.2437215  0.716
2007 Fromager E, Toulouse J, Jensen HJ. On the universality of the long-/short-range separation in multiconfigurational density-functional theory. The Journal of Chemical Physics. 126: 074111. PMID 17328597 DOI: 10.1063/1.2566459  0.592
2007 Umrigar CJ, Toulouse J, Filippi C, Sorella S, Hennig RG. Erratum: Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions [Phys. Rev. Lett.98, 110201 (2007)] Physical Review Letters. 99. DOI: 10.1103/Physrevlett.99.179902  0.622
2006 Toulouse J, Savin A. Local density approximation for long-range or for short-range energy functionals? Journal of Molecular Structure: Theochem. 762: 147-150. DOI: 10.1016/J.Theochem.2005.10.014  0.778
2006 Toulouse J, Gori-Giorgi P, Savin A. Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals International Journal of Quantum Chemistry. 106: 2026-2034. DOI: 10.1002/Qua.20813  0.774
2005 Toulouse J, Colonna F, Savin A. Short-range exchange and correlation energy density functionals: beyond the local-density approximation. The Journal of Chemical Physics. 122: 14110. PMID 15638645 DOI: 10.1063/1.1824896  0.77
2005 Toulouse J. Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.035117  0.47
2005 Lngyaln JG, Gerber IC, Savin A, Toulouse J. Van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections Physical Review a - Atomic, Molecular, and Optical Physics. 72. DOI: 10.1103/Physreva.72.012510  0.785
2005 Toulouse J, Colonna F, Savin A. Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections Molecular Physics. 103: 2725-2734. DOI: 10.1080/00268970500134615  0.76
2005 Toulouse J, Gori-Giorgi P, Savin A. A short-range correlation energy density functional with multi-determinantal reference Theoretical Chemistry Accounts. 114: 305-308. DOI: 10.1007/S00214-005-0688-2  0.787
2004 Toulouse J, Colonna F, Savin A. Long-range - Short-range separation of the electron-electron interaction in density-functional theory Physical Review a - Atomic, Molecular, and Optical Physics. 70: 062505-1-062505-16. DOI: 10.1103/Physreva.70.062505  0.788
2004 Toulouse J, Savin A, Flad HJ. Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction International Journal of Quantum Chemistry. 100: 1047-1056. DOI: 10.1002/Qua.20259  0.799
2002 Toulouse J, Savin A, Adamo C. Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Kriger-Chen-Iafrate-Savin model Journal of Chemical Physics. 117: 10465-10473. DOI: 10.1063/1.1521432  0.745
2002 Toulouse J, Adamo C. A new hybrid functional including a meta-GGA approach Chemical Physics Letters. 362: 72-78. DOI: 10.1016/S0009-2614(02)00950-8  0.496
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