no code implementations • 25 Aug 2020 • Pierre-François Loos, Yann Damour, Anthony Scemama
Following the recent work of Eriksen et al. [arXiv:2008. 02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy of the benzene molecule in the cc-pVDZ basis.
Chemical Physics Materials Science Strongly Correlated Electrons 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
1 code implementation • 2 Oct 2015 • Anthony Scemama, Thomas Applencourt, Emmanuel Giner, Michel Caffarel
An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented.
Chemical Physics Computational Physics
1 code implementation • 28 Sep 2012 • Anthony Scemama, Michel Caffarel, Emmanuel Oseret, William Jalby
Implementation of large-scale QMC simulations for future exascale platforms with a comparable level of efficiency is expected to be feasible.
Performance Computational Engineering, Finance, and Science Computational Physics
1 code implementation • 28 Sep 2009 • Anthony Scemama
In IRPF90 most of the order of instructions is handled by the pre-processor, and an automatic mechanism guarantees that every entity is built before being used.
Software Engineering Computational Engineering, Finance, and Science
