Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

© 2017 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 39(2018), 2 vom: 15. Jan., Seite 105-116
1. Verfasser: Nishimura, Yoshifumi (VerfasserIn)
Weitere Verfasser: Nakai, Hiromi
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2018
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article density-functional tight-binding method divide-and-conquer method massively parallel calculation multipole expansion periodic boundary condition
Online verfügbar Volltext