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Spin-adapted selected configuration interaction in a determinant basis

Autor: Kevin Gasperich, Thomas Applencourt, Vijay Gopal Chilkuri, Pierre-François Loos, Anthony Scemama

Publikováno v: Advances in Quantum Chemistry
Advances in Quantum Chemistry, Academic Press, 2021, Advances in Quantum Chemistry, ⟨10.1016/bs.aiq.2021.04.001⟩
Advances in Quantum Chemistry-New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes ISBN: 9780128235461

International audience; Selected configuration interaction (sCI) methods, when complemented with a second order perturbative correction , provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater dete

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0bf28c438cb4ef88135097143c6b51fd
https://hal.science/hal-02468242

Spin adaptation with determinant-based selected configuration interaction

Autor: Applencourt, Thomas, Gasperich, Kevin, Scemama, Anthony

Publikováno v: [Research Report] CNRS; Université Paul Sabatier-Toulouse. 2018

Selected configuration interaction (sCI) methods, when complemented with a second order perturbative correction , provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the FCI spac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::0016df27a6ccd8ba36b76525412f3a80
https://hal.archives-ouvertes.fr/hal-02468242/document

Development and parallel implementation of selected configuration interaction methods

Autor: Garniron, Yann

Publikováno v: Theoretical and/or physical chemistry. Université Paul Sabatier-Toulouse III, 2018. English. ⟨NNT : 2018TOU30229⟩

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=od______4074::0b81034903ffb20a9017864ea0d20d01
https://tel.archives-ouvertes.fr/tel-02089570

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