|
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
Diata Traore
,
Julien Toulouse
,
Emmanuel Giner
Article dans une revue
hal-04475187
v2
|
|
A density-fitting implementation of the density-based basis-set correction method
Andreas Hesselmann
,
Emmanuel Giner
,
Peter Reinhardt
,
Peter Knowles
,
Hans-Joachim Werner
et al.
Article dans une revue
hal-04210752
v2
|
|
Effective quantum electrodynamics: One-dimensional model of the relativistic hydrogen-like atom
Timothée Audinet
,
Julien Toulouse
Article dans une revue
hal-04102685
v2
|
|
Semiclassical approximations of photoabsorption cross sections beyond the continuum threshold
Julien Toulouse
Article dans une revue
hal-04078106
v1
|
|
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies
Diata Traore
,
Emmanuel Giner
,
Julien Toulouse
Article dans une revue
hal-04107625
v1
|
|
Basis-set correction for coupled-cluster estimation of dipole moments
Diata Traore
,
Julien Toulouse
,
Emmanuel Giner
Article dans une revue
hal-03588392
v2
|
|
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model
Diata Traore
,
Emmanuel Giner
,
Julien Toulouse
Article dans une revue
hal-03391682
v3
|
|
Systematic lowering of the scaling of Monte Carlo calculations by partitioning and subsampling
Antoine Bienvenu
,
Jonas Feldt
,
Julien Toulouse
,
Roland Assaraf
Physical Review E , 2022, 106, pp.025301
Article dans une revue
hal-03656059
v2
|
|
Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom
Karno Schwinn
,
Felipe Zapata
,
Antoine Levitt
,
Eric Cancès
,
Eleonora Luppi
et al.
Article dans une revue
hal-03605574
v2
|
|
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Emmanuel Giner
,
Diata Traore
,
Barthélemy Pradines
,
Julien Toulouse
The Journal of Chemical Physics, 2022, 155, pp.044109
Article dans une revue
hal-03234580
v1
|
|
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Emmanuel Giner
,
Diata Traore
,
Barthélemy Pradines
,
Julien Toulouse
Article dans une revue
hal-03453816
v1
|
|
Short‐range correlation energy of the relativistic homogeneous electron gas
Julien Paquier
,
Julien Toulouse
Article dans une revue
hal-03234781
v1
|
|
Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
Yuan Yao
,
Emmanuel Giner
,
Tyler Anderson
,
Julien Toulouse
,
C. Umrigar
Article dans une revue
hal-03453822
v1
|
|
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
Yuan Yao
,
Emmanuel Giner
,
Junhao Li
,
Julien Toulouse
,
C. J Umrigar
Article dans une revue
hal-02991165
v1
|
|
Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos
,
Barthélémy Pradines
,
Anthony Scemama
,
Emmanuel Giner
,
Julien Toulouse
Article dans une revue
hal-02346969
v1
|
|
Relativistic short-range exchange energy functionals beyond the local-density approximation
Julien Paquier
,
Emmanuel Giner
,
Julien Toulouse
The Journal of Chemical Physics, In press
Article dans une revue
hal-02480263
v2
|
|
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner
,
Anthony Scemama
,
Pierre-François Loos
,
Julien Toulouse
Article dans une revue
hal-02458920
v2
|
|
Linear-response range-separated density-functional theory for atomic photoexcitation and photoionization spectra
Felipe Zapata
,
Eleonora Luppi
,
Julien Toulouse
Article dans une revue
hal-02072512
v2
|
|
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Szymon Smiga
,
Ireneusz Grabowski
,
Mateusz Witkowski
,
Bastien Mussard
,
Julien Toulouse
Article dans une revue
hal-02420461
v1
|
|
Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Article dans une revue
hal-02289341
v2
|
|
Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations
Cairedine Kalai
,
Bastien Mussard
,
Julien Toulouse
Article dans une revue
hal-02114946
v2
|
|
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Yann Garniron
,
Thomas Applencourt
,
Kevin Gasperich
,
Anouar Benali
,
Anthony Ferté
et al.
Article dans une revue
hal-02045595
v1
|
|
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
Tim Gould
,
Stefano Pittalis
,
Julien Toulouse
,
Eli Kraisler
,
Leeor Kronik
Article dans une revue
hal-02332603
v1
|
|
A formally exact one-frequency-only Bethe-Salpeter-like equation. Similarities and differences between GW +BSE and self-consistent RPA
Valerio Olevano
,
Julien Toulouse
,
Peter Schuck
Article dans une revue
hal-01959688
v2
|
|
A Density-Based Basis-Set Correction for Wave Function Theory
Pierre-François Loos
,
Barthélémy Pradines
,
Anthony Scemama
,
Julien Toulouse
,
Emmanuel Giner
Article dans une revue
hal-02153216
v1
|
|
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density
Anthony Ferté
,
Emmanuel Giner
,
Julien Toulouse
The Journal of Chemical Physics, In press
Article dans une revue
hal-01990358
v1
|
|
Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
Julien Paquier
,
Julien Toulouse
The Journal of Chemical Physics, 2018
Article dans une revue
hal-01942323
v1
|
|
A general range-separated double-hybrid density-functional theory
Cairedine Kalai
,
Julien Toulouse
The Journal of Chemical Physics, In press, 148, pp.164105
Article dans une revue
hal-01761092
v1
|
|
Excitation energies from Görling-Levy perturbation theory along the range-separated adiabatic connection
Elisa Rebolini
,
Andrew M. Teale
,
Trygve Helgaker
,
Andreas Savin
,
Julien Toulouse
Article dans une revue
hal-01643356
v2
|
|
Range-separated density-functional theory applied to the beryllium dimer and trimer
Peter Reinhardt
,
Julien Toulouse
,
Andreas Savin
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, In press
Article dans une revue
hal-01879159
v1
|
|
On the optimal basis set for electron dynamics in strong laser fields: The case of molecular ion H2+
Marie Labeye
,
Felipe Zapata
,
Emanuele Coccia
,
Valérie Véniard
,
Julien Toulouse
et al.
Article dans une revue
hal-02004937
v1
|
|
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach
Emmanuel Giner
,
Barthélémy Pradines
,
Anthony Ferté
,
Roland Assaraf
,
Andreas Savin
et al.
Article dans une revue
hal-01865504
v1
|
|
Multiconfigurational short-range density-functional theory for open-shell systems
Erik Donovan Hedegård
,
Julien Toulouse
,
Hans Jørgen Aa. Jensen
Article dans une revue
hal-01832349
v1
|
|
Time-dependent linear-response variational Monte Carlo
Bastien Mussard
,
Emanuele Coccia
,
Roland Assaraf
,
Matt Otten
,
C. J. Umrigar
et al.
Advances in Quantum Chemistry, 2017, Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems
Article dans une revue
hal-01528081
v1
|
|
Fractional-charge and fractional-spin errors in range-separated density-functional theory
Bastien Mussard
,
Julien Toulouse
Article dans une revue
hal-01344404
v1
|
|
Ab initio lifetime correction to scattering states for time-dependent electronic-structure calculations with incomplete basis sets
Emanuele Coccia
,
Roland Assaraf
,
Eleonora Luppi
,
Julien Toulouse
Article dans une revue
hal-01546677
v1
|
|
Casimir-Polder size consistency – a constraint violated by some dispersion theories
Tim Gould
,
Julien Toulouse
,
János Ángyán
,
John F. Dobson
Article dans une revue
hal-01644099
v1
|
|
Blind test of density-functional-based methods on intermolecular interaction energies
Decarlos Taylor
,
János Ángyán
,
Giulia Galli
,
Cui Zhang
,
Francois Gygi
et al.
Article dans une revue
hal-03958068
v1
|
|
Self-consistent double-hybrid density-functional theory using the optimized-effective-potential method
Szymon Smiga
,
Odile Franck
,
Bastien Mussard
,
Adam Buksztel
,
Ireneusz Grabowski
et al.
Article dans une revue
hal-01346158
v2
|
|
Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel
Elisa Rebolini
,
Julien Toulouse
Article dans une revue
hal-01184145
v3
|
|
Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions
Emmanuel Giner
,
Roland Assaraf
,
Julien Toulouse
Article dans une revue
hal-01260326
v1
|
|
Gaussian continuum basis functions for calculating high-harmonic generation spectra
Emanuele Coccia
,
Bastien Mussard
,
Marie Labeye
,
Jérémie Caillat
,
Richard Taïeb
et al.
Article dans une revue
hal-01277883
v2
|
|
Introduction to the variational and diffusion Monte Carlo methods
Julien Toulouse
,
Roland Assaraf
,
C. J. Umrigar
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⟩
Article dans une revue
hal-01183633
v1
|
|
Range-separated double-hybrid density-functional theory applied to periodic systems
Giuseppe Sansone
,
Bartolomeo Civalleri
,
Denis Usvyat
,
Julien Toulouse
,
Kamal Sharkas
et al.
Article dans une revue
hal-01165841
v1
|
|
Excited states from range-separated density-functional perturbation theory
Elisa Rebolini
,
Julien Toulouse
,
Andrew M. Teale
,
Trygve Helgaker
,
Andreas Savin
Article dans une revue
hal-01094169
v1
|
|
Basis convergence of range-separated density-functional theory
Odile Franck
,
Bastien Mussard
,
Eleonora Luppi
,
Julien Toulouse
Article dans une revue
hal-01081816
v2
|
|
Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.
Bastien Mussard
,
Peter Reinhardt
,
Janos Angyan
,
Julien Toulouse
Article dans une revue
hal-01141968
v2
|
|
Calculating excitation energies by extrapolation along adiabatic connections
Elisa Rebolini
,
Julien Toulouse
,
Andrew M. Teale
,
Trygve Helgaker
,
Andreas Savin
Article dans une revue
hal-01133338
v1
|
|
Double-hybrid density-functional theory with meta-generalized-gradient approximations
Sidi Ould Souvi
,
Kamal Sharkas
,
Julien Toulouse
Article dans une revue
hal-00920176
v2
|
|
Relever le défi de la résolution de l'équation de Schrödinger
Thierry Leininger
,
Julien Toulouse
L'Actualité Chimique, 2014, 382-383, pp.13-21
Article dans une revue
hal-00927103
v1
|
|
Double-hybrid density-functional theory applied to molecular crystals
Kamal Sharkas
,
Julien Toulouse
,
Lorenzo Maschio
,
Bartolomeo Civalleri
Article dans une revue
hal-01018205
v1
|
|
Kohn-Sham potentials in exact density-functional theory at noninteger electron numbers
Tim Gould
,
Julien Toulouse
Article dans une revue
hal-01081808
v1
|
|
Excitation energies along a range-separated adiabatic connection
Elisa Rebolini
,
Julien Toulouse
,
Andrew M. Teale
,
Trygve Helgaker
,
Andreas Savin
Article dans une revue
hal-00985367
v2
|
|
Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory
Alexandrina Stoyanova
,
Andrew M. Teale
,
Julien Toulouse
,
Trygve Helgaker
,
Emmanuel Fromager
The Journal of Chemical Physics, 2013, 139, pp.134113
Article dans une revue
hal-00967719
v1
|
|
Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
Julien Toulouse
,
Elisa Rebolini
,
Tim Gould
,
John F. Dobson
,
Prasenjit Seal
et al.
Article dans une revue
hal-00819369
v2
|
|
Electronic excitations from a linear- response range-separated hybrid scheme
Elisa Rebolini
,
Andreas Savin
,
Julien Toulouse
Molecular Physics, 2013, 111 (9-11), pp.10.1080/00268976.2013.794313
Article dans une revue
hal-00808223
v1
|
|
A multiconfigurational hybrid density-functional theory
Kamal Sharkas
,
Andreas Savin
,
Hans Jørgen Aa. Jensen
,
Julien Toulouse
Article dans une revue
hal-00724033
v1
|
|
Approaching chemical accuracy with quantum Monte Carlo
Frank R. Petruzielo
,
Julien Toulouse
,
C. J. Umrigar
Article dans une revue
hal-00974223
v1
|
|
Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudopotentials
Frank R. Petruzielo
,
Julien Toulouse
,
C. J. Umrigar
Article dans une revue
hal-00974320
v1
|
|
Rationale for a new class of double-hybrid approximations in density-functional theory
Julien Toulouse
,
Kamal Sharkas
,
Eric Brémond
,
Carlo Adamo
Article dans une revue
hal-00618140
v1
|
|
Double-hybrid density-functional theory made rigorous
Kamal Sharkas
,
Julien Toulouse
,
Andreas Savin
Article dans une revue
hal-00550562
v2
|
|
Correlation energy expressions from the adiabatic-connection fluctuation-dissipation theorem approach
János G. Angyán
,
Ru-Fen Liu
,
Julien Toulouse
,
Georg Jansen
Article dans une revue
hal-00967703
v1
|
|
Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions
Julien Toulouse
,
Wuming Zhu
,
Andreas Savin
,
Georg Jansen
,
János G. Angyán
Article dans une revue
hal-00612814
v2
|
|
Quantum Monte Carlo with Jastrow-valence-bond wave functions
Benoît Braïda
,
Julien Toulouse
,
Michel Caffarel
,
C. J. Umrigar
Article dans une revue
hal-00553700
v2
|
|
Compact and flexible basis functions for quantum Monte Carlo calculations
Frank R. Petruzielo
,
Julien Toulouse
,
C. J. Umrigar
Article dans une revue
hal-00978167
v1
|
|
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
Françoise Pauzat
,
Julien Pilmé
,
Julien Toulouse
,
Yves Ellinger
Article dans une revue
hal-03740042
v1
|
|
Range-separated density-functional theory with random phase approximation applied to noncovalent intermolecular interactions
Wuming Zhu
,
Julien Toulouse
,
Andreas Savin
,
János G. Angyán
Article dans une revue
hal-00976481
v1
|
|
Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
Julien Toulouse
,
Wuming Zhu
,
János G. Angyán
,
Andreas Savin
Article dans une revue
hal-00975110
v1
|
|
Combining density-functional theory and density-matrix-functional theory
Daniel R. Rohr
,
Julien Toulouse
,
Katarzyna Pernal
Article dans une revue
hal-00974324
v1
|
|
Excited states of methylene from quantum Monte Carlo
Paul Zimmerman
,
Julien Toulouse
,
Zhiyong Zhang
,
Charles Musgrave
,
C. Umrigar
Article dans une revue
hal-03740048
v1
|
|
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
Julien Toulouse
,
I.C. Gerber
,
Georg Jansen
,
Andreas Savin
,
János G. Angyán
Article dans une revue
hal-00978055
v1
|
|
Quantum Monte Carlo study of the cooperative binding of NO2 to fragment models of carbon nanotubes
John W.Lawson
,
Charles Bauschlicher
,
Julien Toulouse
,
Claudia Filippi
,
C.J. Umrigar
Article dans une revue
hal-03740053
v1
|
|
Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
Julien Toulouse
,
C. J. Umrigar
Article dans une revue
hal-00979110
v1
|
|
On the universality of the long-/short-range separation in multiconfigurational density-functional theory
Emmanuel Fromager
,
Julien Toulouse
,
Hans Jørgen Aa. Jensen
Article dans une revue
hal-03740061
v1
|
|
Alleviation of the Fermion-sign problem by optimization of many-body wave functions
C. J. Umrigar
,
Julien Toulouse
,
Claudia Filippi
,
Sandro Sorella
,
Richard G. Hennig
Article dans une revue
hal-00981187
v1
|
|
Optimization of quantum Monte Carlo wave functions by energy minimization
Julien Toulouse
,
C. J. Umrigar
Article dans une revue
hal-00981188
v1
|
|
Zero-variance zero-bias quantum Monte Carlo estimators of the spherically and system-averaged pair density
Julien Toulouse
,
Roland Assaraf
,
C. J. Umrigar
Article dans une revue
hal-00979441
v1
|
|
Local density approximation for long-range or for short-range energy functionals?
Julien Toulouse
,
Andreas Savin
Article dans une revue
hal-00981823
v1
|
|
Scaling relations, virial theorem, and energy densities for long-range and short-range density functionals
Julien Toulouse
,
Paola Gori-Giorgi
,
Andreas Savin
Article dans une revue
hal-00981828
v1
|
|
van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
János G. Angyán
,
I.C. Gerber
,
Andreas Savin
,
Julien Toulouse
Article dans une revue
hal-00981837
v1
|
|
Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections
Julien Toulouse
,
Francois Colonna
,
Andreas Savin
Article dans une revue
hal-00981840
v1
|
|
A short-range correlation energy density functional with multi-determinantal reference
Julien Toulouse
,
Paola Gori-Giorgi
,
Andreas Savin
Article dans une revue
hal-00981834
v1
|
|
Simple model of the static exchange-correlation kernel of a uniform electron gas with long-range electron-electron interaction
Julien Toulouse
Article dans une revue
hal-00981838
v1
|
|
Long-range-short-range separation of the electron-electron interaction in density-functional theory
Julien Toulouse
,
Francois Colonna
,
Andreas Savin
Article dans une revue
hal-00981846
v1
|
|
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
Julien Toulouse
,
Francois Colonna
,
Andreas Savin
Article dans une revue
hal-00981845
v1
|
|
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
Julien Toulouse
,
Andreas Savin
,
Heinz-Juergen Flad
Article dans une revue
hal-00981847
v1
|
|
Validation and assessment of an accurate approach to the correlation problem in density functional theory: The Krieger Chen Iafrate Savin model
Julien Toulouse
,
Andreas Savin
,
Carlo Adamo
Article dans une revue
hal-00981216
v1
|
|
A new hybrid functional including a meta-GGA approach
Julien Toulouse
,
Carlo Adamo
Article dans une revue
hal-00981219
v1
|