Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations-Reference-Cited by-同舟云学术

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

Published:2017-10-18 Issue:2 Volume:39 Page:105-116
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Nishimura Yoshifumi¹,Nakai Hiromi¹²³⁴^ORCID

Affiliation:

1. Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku; Tokyo 169-8555 Japan

2. Department of Chemistry and Biochemistry, School of Advanced Science and Engineering; Waseda University, 3-4-1 Okubo, Shinjuku-ku; Tokyo 169-8555 Japan

3. CREST, Japan Science and Technology Agency, 4-1-8 Honcho; Kawaguchi 332-0012 Japan

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

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference105 articles.

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2. Real-World Predictions from Ab Initio Molecular Dynamics Simulations

3. Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

4. Theory and range of modern semiempirical molecular orbital methods

5. Semiempirical quantum–chemical methods

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