Accelerating Hybrid Density Functional Theory Molecular Dynamics Simulations by Seminumerical Integration, Resolution-of-the-Identity Approximation, and Graphics Processing Units.

Adenine Cytosine Density Functional Theory Guanine Molecular Dynamics Simulation Quantum Theory Thymine

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
Historique:
pubmed: 23 9 2022
medline: 13 10 2022
entrez: 22 9 2022
Statut: ppublish

Résumé

The computationally very demanding evaluation of the 4-center-2-electron (4c2e) integrals and their respective integral derivatives typically represents the major bottleneck within hybrid Kohn-Sham density functional theory molecular dynamics simulations. Building upon our previous works on seminumerical exact-exchange (sn-LinK) [Laqua, H., Thompsons, T. H., Kussmann, J., Ochsenfeld, C.,

Identifiants

DOI: 10.1021/acs.jctc.2c00509 PMID: 36136665
pubmed: 36136665
doi: 10.1021/acs.jctc.2c00509
doi:

Substances chimiques

Guanine 5Z93L87A1R
Cytosine 8J337D1HZY
Adenine JAC85A2161
Thymine QR26YLT7LT

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

6010-6020

Auteurs

Henryk Laqua (H)

Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.

Johannes C B Dietschreit (JCB)

Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
ORCID: 0000-0002-5840-0002

Jörg Kussmann (J)

Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
ORCID: 0000-0002-4724-8551

Christian Ochsenfeld (C)

Department of Chemistry, Chair of Theoretical Chemistry, University of Munich (LMU), D-81377 München, Germany.
Max Planck Institute for Solid State Research, 70569 Stuttgart, Germany.
ORCID: 0000-0002-4189-6558

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Classifications MeSH

questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Purines › Adénine › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyrimidines › Pyrimidinones › Cytosine › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Théorie de la fonctionnelle de la densité › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Composés hétérocycliques › Composés hétérocycliques à cycles fusionnés › Composés hétérobicycliques › Purines › Purinones › Hypoxanthines › Guanine › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Sciences de l'information › Méthodologies informatiques › Simulation numérique › Simulation de dynamique moléculaire › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Disciplines des sciences naturelles › Physique › Physique nucléaire › Théorie quantique › Accelerating Hybrid Density Functional Theory...
questionsmedicales.fr › Composés hétérocycliques › Composés hétéromonocycliques › Pyrimidines › Pyrimidinones › Uracile › Thymine › Accelerating Hybrid Density Functional Theory...