Mots-clés

Identifiants chercheur

Nombre de documents

58

Julien Toulouse


Article dans une revue51 documents

  • Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matt Otten, C. J. Umrigar, et al.. Time-dependent linear-response variational Monte Carlo. Advances in Quantum Chemistry, 2017, Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems. 〈hal-01528081〉
  • Emanuele Coccia, Roland Assaraf, Eleonora Luppi, Julien Toulouse. Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets. Journal of Chemical Physics, American Institute of Physics, 2017, 147, pp.014106. 〈10.1063/1.4991563〉. 〈hal-01546677〉
  • Tim Gould, Julien Toulouse, János Ángyán, John F. Dobson. Casimir-Polder size consistency – a constraint violated by some dispersion theories. Journal of Chemical Theory and Computation, American Chemical Society, 2017. 〈hal-01644099〉
  • Bastien Mussard, Julien Toulouse. Fractional-charge and fractional-spin errors in range-separated density-functional theory. Molecular Physics, Taylor & Francis, 2017, 115 (1-2), pp.161. 〈10.1080/00268976.2016.1213910〉. 〈hal-01344404〉
  • Julien Toulouse, Roland Assaraf, C. J. Umrigar. Introduction to the variational and diffusion Monte Carlo methods. Advances in Quantum Chemistry, 2016, Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry, 73, pp.285. 〈10.1016/bs.aiq.2015.07.003〉. 〈hal-01183633〉
  • Emmanuel Giner, Roland Assaraf, Julien Toulouse. Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions. Molecular Physics, Taylor & Francis, 2016, 114, pp.910. 〈10.1080/00268976.2016.1149630〉. 〈hal-01260326〉
  • Szymon Smiga, Odile Franck, Bastien Mussard, Adam Buksztel, Ireneusz Grabowski, et al.. Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method. Journal of Chemical Physics, American Institute of Physics, 2016, 145, pp.144102. 〈10.1063/1.4964319〉. 〈hal-01346158v2〉
  • Elisa Rebolini, Julien Toulouse. Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel. Journal of Chemical Physics, American Institute of Physics, 2016, 144, pp.094107. 〈10.1063/1.4943003〉. 〈hal-01184145v3〉
  • Emanuele Coccia, Bastien Mussard, Marie Labeye, Jérémie Caillat, Richard Taïeb, et al.. Gaussian continuum basis functions for calculating high-harmonic generation spectra. International Journal of Quantum Chemistry, Wiley, 2016, 116, pp.1120. 〈10.1002/qua.25146〉. 〈hal-01277883v2〉
  • Bastien Mussard, Peter Reinhardt, Janos Angyan, Julien Toulouse. Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.. Journal of Chemical Physics, American Institute of Physics, 2015, pp.00. 〈10.1063/1.4918710〉. 〈hal-01141968v2〉
  • Giuseppe Sansone, Bartolomeo Civalleri, Denis Usvyat, Julien Toulouse, Kamal Sharkas, et al.. Range-separated double-hybrid density-functional theory applied to periodic systems. Journal of Chemical Physics, American Institute of Physics, 2015, 143, pp.102811. 〈10.1063/1.4922996〉. 〈hal-01165841〉
  • Odile Franck, Bastien Mussard, Eleonora Luppi, Julien Toulouse. Basis convergence of range-separated density-functional theory. Journal of Chemical Physics, American Institute of Physics, 2015, 142, pp.074107. 〈10.1063/1.4907920〉. 〈hal-01081816v2〉
  • Thierry Leininger, Julien Toulouse. Relever le défi de la résolution de l'équation de Schrödinger. L'Actualité Chimique, 2014, 382-383, pp.13-21. 〈hal-00927103〉
  • Kamal Sharkas, Julien Toulouse, Lorenzo Maschio, Bartolomeo Civalleri. Double-hybrid density-functional theory applied to molecular crystals. Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.044105. 〈10.1063/1.4890439〉. 〈hal-01018205〉
  • Tim Gould, Julien Toulouse. Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers. Physical Review A, American Physical Society, 2014, 90, pp.050502(R). 〈https://journals.aps.org/pra〉. 〈10.1103/PhysRevA.90.050502〉. 〈hal-01081808〉
  • Sidi Souvi, Kamal Sharkas, Julien Toulouse. Double-hybrid density-functional theory with meta-generalized-gradient approximations. Journal of Chemical Physics, American Institute of Physics, 2014, 140, pp.084107. 〈10.1063/1.4865963〉. 〈hal-00920176v2〉
  • Elisa Rebolini, Julien Toulouse, Andrew M. Teale, Trygve Helgaker, Andreas Savin. Excitation energies along a range-separated adiabatic connection. Journal of Chemical Physics, American Institute of Physics, 2014, 141, pp.044123. 〈10.1063/1.4890652〉. 〈hal-00985367v2〉
  • Julien Toulouse, Elisa Rebolini, Tim Gould, John F. Dobson, Prasenjit Seal, et al.. Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients. Journal of Chemical Physics, American Institute of Physics, 2013, 138, pp.194106. 〈10.1063/1.4804981〉. 〈hal-00819369v2〉
  • Elisa Rebolini, Andreas Savin, Julien Toulouse. Electronic excitations from a linear- response range-separated hybrid scheme. Molecular Physics, Taylor & Francis, 2013, 111 (9-11), pp.10.1080/00268976.2013.794313. 〈hal-00808223〉
  • Alexandrina Stoyanova, Andrew M. Teale, Julien Toulouse, Trygve Helgaker, Emmanuel Fromager. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. Journal of Chemical Physics, American Institute of Physics, 2013, 139, pp.134113. 〈hal-00967719〉
  • Frank R. Petruzielo, Julien Toulouse, C. J. Umrigar. Approaching chemical accuracy with quantum Monte Carlo. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.124116. 〈10.1063/1.3697846〉. 〈hal-00974223〉
  • Kamal Sharkas, Andreas Savin, Hans Jørgen Jensen, Julien Toulouse. A multiconfigurational hybrid density-functional theory. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (4), pp.044104. 〈10.1063/1.4733672〉. 〈hal-00724033〉
  • János G. Angyán, Ru-Fen Liu, Julien Toulouse, Georg Jansen. Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach. Journal of Chemical Theory and Computation, American Chemical Society, 2011, 7, pp.3116. 〈10.1021/ct200501r〉. 〈hal-00967703〉
  • Julien Toulouse, Wuming Zhu, Andreas Savin, Georg Jansen, János G. Angyán. Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (8), pp.084119. 〈10.1063/1.3626551〉. 〈hal-00612814v2〉
  • Kamal Sharkas, Julien Toulouse, Andreas Savin. Double-hybrid density-functional theory made rigorous. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (6), pp.064113. 〈10.1063/1.3544215〉. 〈hal-00550562v2〉
  • Benoît Braïda, Julien Toulouse, Michel Caffarel, C. J. Umrigar. Quantum Monte Carlo with Jastrow-valence-bond wave functions. Journal of Chemical Physics, American Institute of Physics, 2011, 134 (8), pp.084108. 〈10.1063/1.3555821〉. 〈hal-00553700v2〉
  • Frank R. Petruzielo, Julien Toulouse, C. J. Umrigar. Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials. Journal of Chemical Physics, American Institute of Physics, 2011, 134, pp.064104. 〈10.1063/1.3551512〉. 〈hal-00974320〉
  • Julien Toulouse, Kamal Sharkas, Eric Brémond, Carlo Adamo. Rationale for a new class of double-hybrid approximations in density-functional theory. Journal of Chemical Physics, American Institute of Physics, 2011, 135 (10), pp.101102. 〈10.1063/1.3640019〉. 〈hal-00618140〉
  • Julien Toulouse, Wuming Zhu, János G. Angyán, Andreas Savin. Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications. Physical Review A, American Physical Society, 2010, 82, pp.032502. 〈10.1103/PhysRevA.82.032502〉. 〈hal-00975110〉
  • Wuming Zhu, Julien Toulouse, Andreas Savin, János G. Angyán. Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions. Journal of Chemical Physics, American Institute of Physics, 2010, 132, pp.244108. 〈10.1063/1.3431616〉. 〈hal-00976481〉
  • Frank R. Petruzielo, Julien Toulouse, C. J. Umrigar. Compact and flexible basis functions for quantum Monte Carlo calculations. Journal of Chemical Physics, American Institute of Physics, 2010, 132, pp.094109. 〈10.1063/1.334206〉. 〈hal-00978167〉
  • Daniel R. Rohr, Julien Toulouse, Katarzyna Pernal. Combining density-functional theory and density-matrix-functional theory. Physical Review A, American Physical Society, 2010, 82, pp.052502. 〈10.1103/PhysRevA.82.052502〉. 〈hal-00974324〉
  • Julien Toulouse, Iann Gerber, Georg Jansen, Andreas Savin, János G. Angyán. Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation. Physical Review Letters, American Physical Society, 2009, 102, pp.096404. 〈10.1103/PhysRevLett.102.096404〉. 〈hal-00978055〉
  • Julien Toulouse, C. J. Umrigar. Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules. Journal of Chemical Physics, American Institute of Physics, 2008, 128, pp.174101. 〈10.1063/1.2908237〉. 〈hal-00979110〉
  • Julien Toulouse, Roland Assaraf, C. J. Umrigar. Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density. Journal of Chemical Physics, American Institute of Physics, 2007, 126, pp.244112. 〈10.1063/1.2746029〉. 〈hal-00979441〉
  • Julien Toulouse, C. J. Umrigar. Optimization of quantum Monte Carlo wave functions by energy minimization. Journal of Chemical Physics, American Institute of Physics, 2007, 126, pp.084102. 〈10.1063/1.2437215〉. 〈hal-00981188〉
  • C. J. Umrigar, Julien Toulouse, Claudia Filippi, Sandro Sorella, Richard G. Hennig. Alleviation of the Fermion-sign problem by optimization of many-body wave functions. Physical Review Letters, American Physical Society, 2007, 98, pp.110201. 〈10.1103/PhysRevLett.98.110201〉. 〈hal-00981187〉
  • Julien Toulouse, Andreas Savin. Local density approximation for long-range or for short-range energy functionals?. Journal of Molecular Structure: THEOCHEM, Elsevier, 2006, 762, pp.147. 〈10.1016/j.theochem.2005.10.014〉. 〈hal-00981823〉
  • Julien Toulouse, Paola Gori-Giorgi, Andreas Savin. Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals. International Journal of Quantum Chemistry, Wiley, 2006, 106, pp.2026. 〈10.1002/qua.20813〉. 〈hal-00981828〉
  • Julien Toulouse, Paola Gori-Giorgi, Andreas Savin. A short-range correlation energy density functional with multi-determinantal reference. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2005, 114, pp.305. 〈10.1007/s00214-005-0688-2〉. 〈hal-00981834〉
  • János G. Angyán, Iann C. Gerber, Andreas Savin, Julien Toulouse. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections. Physical Review A, American Physical Society, 2005, 72, pp.012510. 〈10.1103/PhysRevA.72.012510〉. 〈hal-00981837〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Short-range exchange and correlation energy density functionals: beyond the local density approximation. Journal of Chemical Physics, American Institute of Physics, 2005, 122, pp.014110. 〈hal-00023284〉
  • Julien Toulouse. 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, American Physical Society, 2005, 72, pp.035117. 〈10.1103/PhysRevB.72.035117〉. 〈hal-00981838〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections. Molecular Physics, Taylor & Francis, 2005, 103, pp.2725. 〈10.1080/00268970500134615〉. 〈hal-00981840〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Exchange-correlation potentials and local energies per particle along non-linear adiabatic connections. Molecular Physics, Taylor & Francis, 2005, 103, pp.2725-2734. 〈hal-00023285〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Short-range exchange and correlation energy density functionals: Beyond the local-density approximation. Journal of Chemical Physics, American Institute of Physics, 2004, 122, pp.014110. 〈10.1063/1.1824896〉. 〈hal-00981845〉
  • Julien Toulouse, Andreas Savin, Heinz-Juergen Flad. Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction. International Journal of Quantum Chemistry, Wiley, 2004, 100, pp.1047. 〈10.1002/qua.20259〉. 〈hal-00981847〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Long-range/short-range separation of the electron-electron interaction in density functional theory. Physical Review A, American Physical Society, 2004, 70, pp.062505. 〈hal-00023283〉
  • Julien Toulouse, Francois Colonna, Andreas Savin. Long-range-short-range separation of the electron-electron interaction in density-functional theory. Physical Review A, American Physical Society, 2004, 70, pp.062505. 〈10.1103/PhysRevA.70.062505〉. 〈hal-00981846〉
  • Julien Toulouse, Carlo Adamo. A new hybrid functional including a meta-GGA approach. Chemical Physics Letters, Elsevier, 2002, 362, pp.72. 〈10.1016/S0009-2614(02)00950-8〉. 〈hal-00981219〉
  • Julien Toulouse, Andreas Savin, Carlo Adamo. Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Krieger Chen Iafrate Savin model. Journal of Chemical Physics, American Institute of Physics, 2002, 117 (23), pp.10465. 〈10.1063/1.1521432〉. 〈hal-00981216〉

Chapitre d'ouvrage4 documents

  • Elisa Rebolini, Julien Toulouse, Andreas Savin. Electronic excitation energies of molecular systems from the Bethe-Salpeter equation: Example of the H2 molecule. Swapan Kumar Ghosh and Pratim Kumar Chattaraj. Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, CRC Press, pp.367-390, 2013, Atoms, Molecules, and Clusters. 〈hal-00727788〉
  • Peter Reinhardt, Julien Toulouse, Roland Assaraf, C. J. Umrigar, Philip Hoggan. Quantum Monte Carlo facing the Hartree-Fock symmetry dilemma: The case of hydrogen rings. S. Tanaka, S. M. Rothstein, and W. A. Lester, Jr. Advances in Quantum Monte Carlo, ACS, pp.53, 2012, ACS Symposium Series, Vol. 1094, 〈10.1021/bk-2012-1094.ch005〉. 〈hal-00609374〉
  • Julien Toulouse, Michel Caffarel, Peter Reinhardt, Philip Hoggan, C. J. Umrigar. Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n to pi* (CO) transition in acrolein. P. E. Hoggan, J. Maruani, P. Piecuch, G. Delgado-Barrio and E. J. Brandas. Advances in the Theory of Quantum Systems in Chemistry and Physics, Springer, pp.343-351, 2011, Progress in Theoretical Chemistry and Physics, Vol. 22, 〈10.1007/978-94-007-2076-3〉. 〈hal-00550057〉
  • Paola Gori-Giorgi, Julien Toulouse, Andreas Savin. Model hamiltonians in density functional theory. André Bandrauk, Michel C. Delfour, Claude Le Bris. High-Dimensional Partial Differential Equations in Science and Engineering, AMS, pp.117, 2007, CRM Proceedings & Lecture Notes Vol. 41. 〈hal-00981803〉

Pré-publication, Document de travail1 document

  • Elisa Rebolini, Andrew M. Teale, Trygve Helgaker, Andreas Savin, Julien Toulouse. Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection. 2017. 〈hal-01643356〉

Thèse1 document

  • Julien Toulouse. 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. Chimie. Université Pierre et Marie Curie - Paris VI, 2005. Français. 〈NNT : 2005PA066252〉. 〈tel-00550772〉

HDR1 document

  • Julien Toulouse. Développements méthodologiques en chimie quantique : méthodes de Monte Carlo quantique et théorie de la fonctionnelle de la densité. Chimie théorique et/ou physique. Université Pierre et Marie Curie - Paris VI, 2012. 〈tel-00851489〉