Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems Divide-and-conquer, density-functional tight-binding, and massively parallel computation

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems : Divide-and-conquer, density-functional tight-binding, and massively parallel computation

© 2016 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 37(2016), 21 vom: 05. Aug., Seite 1983-92
1. Verfasser: Nishizawa, Hiroaki (VerfasserIn)
Weitere Verfasser: Nishimura, Yoshifumi, Kobayashi, Masato, Irle, Stephan, Nakai, Hiromi
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2016
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't density-functional tight-binding method linear-scaling divide-and-conquer method massively parallel computation quantum mechanical molecular dynamics
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