Frozen-Density Embedding for Including Environmental Effects in the Dirac-Kohn-Sham Theory: An Implementation Based on Density Fitting and Prototyping Techniques.
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:
11 Oct 2022
11 Oct 2022
Historique:
pubmed:
30
9
2022
medline:
13
10
2022
entrez:
29
9
2022
Statut:
ppublish
Résumé
Frozen density embedding (FDE) represents an embedding scheme in which environmental effects are included from first-principles calculations by considering the surrounding system explicitly by means of its electron density. In the present paper, we extend the full four-component relativistic Dirac-Kohn-Sham (DKS) method, as implemented in the BERTHA code, to include environmental and confinement effects with the FDE scheme (DKS-in-DFT FDE). The implementation, based on the auxiliary density fitting techniques, has been enormously facilitated by BERTHA's python API (PyBERTHA), which facilitates the interoperability with other FDE implementations available through the PyADF framework. The accuracy and numerical stability of this new implementation, also using different auxiliary fitting basis sets, has been demonstrated on the simple NH
Identifiants
pubmed: 36172757
doi: 10.1021/acs.jctc.2c00499
pmc: PMC9558305
doi:
Substances chimiques
Water
059QF0KO0R
Gold
7440-57-5
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
5992-6009Références
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