Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation-Reference-Cited by-同舟云学术

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

Published:2016-06-18 Issue:21 Volume:37 Page:1983-1992
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Nishizawa Hiroaki¹,Nishimura Yoshifumi¹²,Kobayashi Masato³⁴⁵^ORCID,Irle Stephan⁶,Nakai Hiromi²⁴⁷⁸

Affiliation:

1. Department of Theoretical and Computational Molecular Science; Institute for Molecular Science; Okazaki 444-8585 Japan

2. Research Institute for Science and Engineering; Waseda University; Tokyo 169-8555 Japan

3. Department of Chemistry, Faculty of Science; Hokkaido University; Sapporo 060-0810 Japan

4. ESICB, Kyoto University; Kyoto 615-8520 Japan

5. PRESTO, Japan Science and Technology Agency; Kawaguchi 332-0012 Japan

6. Department of Chemistry; Graduate School of Science, and Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University; Nagoya 464-8602 Japan

7. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering; Waseda University; Tokyo 169-8555 Japan

8. CREST, Japan Science and Technology Agency; Kawaguchi 332-0012 Japan

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

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