Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Autor: Kevin Gasperich, Anthony Scemama, Mickaël Véril, Julien Toulouse, Roland Assaraf, Michel Caffarel, Grégoire David, Thomas Applencourt, Anthony Ferté, Pierrette Barbaresco, Barthélémy Pradines, Julien Paquier, Yann Garniron, Pierre-François Loos, Nicolas Renon, Anouar Benali, Jean-Paul Malrieu, Emmanuel Giner, Peter Reinhardt

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
ResearcherID
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩

\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-r

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::49b9c776e2d501e37302be5fc59d51b8
https://pubmed.ncbi.nlm.nih.gov/31082265

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Autor: Yann Garniron, Michel Caffarel, Anthony Scemama, Pierre-François Loos, Denis Jacquemin, Aymeric Blondel

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (8), pp.4360-4379. ⟨10.1021/acs.jctc.8b00406⟩

Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) for 18 smal

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5adce0270768e94e7a0bad7665fb881f
https://pubmed.ncbi.nlm.nih.gov/29966098

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

Autor: Michel Caffarel, Anthony Scemama, Yann Garniron, Pierre-François Loos

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2017, 147 (3), pp.034101. ⟨10.1063/1.4992127⟩

A hybrid stochastic-deterministic approach for computing the second-order perturbative contribution $E^{(2)}$ within multireference perturbation theory (MRPT) is presented. The idea at the heart of our hybrid scheme --- based on a reformulation of $E

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::114f23ca19c8f27466fd4e82332cab43
https://pubmed.ncbi.nlm.nih.gov/28734281

Selected configuration interaction dressed by perturbation

Autor: Yann Garniron, Pierre-François Loos, Anthony Scemama, Emmanuel Giner, Michel Caffarel

Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
Journal of Chemical Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩

Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a state-specific and

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::35d0ad44f4feb906411fdcfcbc7683de
https://doi.org/10.1063/1.5044503

Development and parallel implementation of selected configuration interaction methods

Autor: Yann Garniron

This thesis, whose topic is quantum chemistry algorithms, is made in the context of the change in paradigm that has been going on for the last decade, in which the usual sequential algorithms are progressively replaced by parallel equivalents. Indeed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::12f920646694d5dadbef636b9baa82df