Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
13 Dec 2022
13 Dec 2022
Historique:
pubmed:
3
12
2022
medline:
3
12
2022
entrez:
2
12
2022
Statut:
ppublish
Résumé
In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the Gaussian planewave (GPW) density fitting, our algorithm achieves a 1-2 orders of magnitude speedup compared to conventional GPW algorithms. Since our algorithm is well suited for simulations with large basis sets, we applied it to 12 hybrid density functionals with pseudopotentials and a large uncontracted basis set to assess their performance on band gaps of 25 simple solids near the basis set limit. The largest calculation performed in this work involves 16 electrons and 350 basis functions in the unit cell utilizing a 6 × 6 × 6
Identifiants
pubmed: 36459992
doi: 10.1021/acs.jctc.2c00742
pmc: PMC10441520
mid: NIHMS1921616
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7336-7349Subventions
Organisme : NIGMS NIH HHS
ID : R43 GM128480
Pays : United States
Organisme : NIGMS NIH HHS
ID : R44 GM128480
Pays : United States
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