The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method.
DFT
HISS functional
kinetics
noncovalent interaction
range separation
screened exchange
solid-state property
thermochemistry
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
05 Jan 2019
05 Jan 2019
Historique:
received:
01
03
2018
revised:
01
06
2018
accepted:
01
06
2018
pubmed:
19
9
2018
medline:
19
9
2018
entrez:
19
9
2018
Statut:
ppublish
Résumé
In the present study, we have reparametrized the HISS exchange functional. The new "reHISS" exchange provides a balance between short- and mid-range Hartree-Fock exchange (HFX) and a large total HFX coverage, with a fast convergence to zero HFX in the long range. The five parameters in this functional (according to equations 3 and 4 in the main text) are c
Types de publication
Journal Article
Langues
eng
Pagination
29-38Subventions
Organisme : Institute for Molecular Science
ID : 23225001
Organisme : Japan Society for the Promotion of Science
ID : 16H07074
Organisme : Japan Society for the Promotion of Science
ID : 16K05676
Organisme : Japan Society for the Promotion of Science
ID : 23225001
Informations de copyright
© 2018 Wiley Periodicals, Inc.