no code implementations • 15 Feb 2021 • Julien Paquier, Julien Toulouse
For this, we perform relativistic random-phase-approximation calculations of the correlation energy of the relativistic homogeneous electron gas with a modified electron-electron interaction, we study the high-density behavior, and fit the results to a parametrized expression.
Chemical Physics Computational Physics
1 code implementation • 21 Feb 2019 • Yann Garniron, Thomas Applencourt, Kevin Gasperich, Anouar Benali, Anthony Ferté, Julien Paquier, Barthélémy Pradines, Roland Assaraf, Peter Reinhardt, Julien Toulouse, Pierrette Barbaresco, Nicolas Renon, Grégoire David, Jean-Paul Malrieu, Mickaël Véril, Michel Caffarel, Pierre-François Loos, Emmanuel Giner, Anthony Scemama
The sCI method implemented in \textsc{Quantum Package} is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction.
Computational Physics Strongly Correlated Electrons Atomic Physics Chemical Physics
no code implementations • 27 May 2017 • Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matt Otten, C. J. Umrigar, Julien Toulouse
We present the extension of variational Monte Carlo (VMC) to the calculation of electronic excitation energies and oscillator strengths using time-dependent linear-response theory.
Chemical Physics Computational Physics
no code implementations • 19 Jul 2016 • Szymon Smiga, Odile Franck, Bastien Mussard, Adam Buksztel, Ireneusz Grabowski, Eleonora Luppi, Julien Toulouse
We introduce an orbital-optimized double-hybrid (DH) scheme using the optimized-effective-potential (OEP) method.
Chemical Physics Computational Physics
no code implementations • 13 Jul 2016 • Bastien Mussard, Julien Toulouse
Results on atoms and molecules show that the fractional-charge errors obtained in RSH are much smaller than in the standard Kohn-Sham (KS) scheme applied with semilocal or hybrid approximations, and also generally smaller than in the standard HF method.
Chemical Physics Computational Physics
no code implementations • 23 Feb 2016 • Emanuele Coccia, Bastien Mussard, Marie Labeye, Jérémie Caillat, Richard Taïeb, Julien Toulouse, Eleonora Luppi
We explore the computation of high-harmonic generation spectra by means of Gaussian basis sets in approaches propagating the time-dependent Schr{\"o}dinger equation.
Computational Physics Atomic Physics Chemical Physics
no code implementations • 19 Jun 2015 • Bastien Mussard, Peter Reinhardt, Janos Angyan, Julien Toulouse
We show that range separation greatly improves the accuracy of all RPA variants for these properties.
Chemical Physics
no code implementations • 8 Dec 2014 • Odile Franck, Bastien Mussard, Eleonora Luppi, Julien Toulouse
The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components, and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation.
Chemical Physics Computational Physics
