On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals

A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the matrix of the perturbation operator (Hartree–Fock exchange minus semilocal exchange) calculated in the basis of t...

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Detalles Bibliográficos
Autor principal: Tran, Fabien
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3280356/
https://www.ncbi.nlm.nih.gov/pubmed/22368320
http://dx.doi.org/10.1016/j.physleta.2012.01.022
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author Tran, Fabien
author_facet Tran, Fabien
author_sort Tran, Fabien
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description A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the matrix of the perturbation operator (Hartree–Fock exchange minus semilocal exchange) calculated in the basis of the semilocal orbitals, the computational time is drastically reduced, while keeping very well in most studied cases the accuracy of the results obtained with hybrid functionals when applied without any approximations.
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spelling pubmed-32803562012-02-24 On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals Tran, Fabien Phys Lett A Article A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the matrix of the perturbation operator (Hartree–Fock exchange minus semilocal exchange) calculated in the basis of the semilocal orbitals, the computational time is drastically reduced, while keeping very well in most studied cases the accuracy of the results obtained with hybrid functionals when applied without any approximations. Elsevier 2012-01-30 /pmc/articles/PMC3280356/ /pubmed/22368320 http://dx.doi.org/10.1016/j.physleta.2012.01.022 Text en © 2012 Elsevier B.V. https://creativecommons.org/licenses/by-nc-nd/3.0/ Open Access under CC BY-NC-ND 3.0 (https://creativecommons.org/licenses/by-nc-nd/3.0/) license
spellingShingle Article
Tran, Fabien
On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title_full On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title_fullStr On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title_full_unstemmed On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title_short On the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
title_sort on the accuracy of the non-self-consistent calculation of the electronic structure of solids with hybrid functionals
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3280356/
https://www.ncbi.nlm.nih.gov/pubmed/22368320
http://dx.doi.org/10.1016/j.physleta.2012.01.022
work_keys_str_mv AT tranfabien ontheaccuracyofthenonselfconsistentcalculationoftheelectronicstructureofsolidswithhybridfunctionals

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