Automatic Determination of Buffer Region in Divide-anc-Conquer Quantum Chemical Calculations
Author:
Affiliation:
1. Department of Chemistry, Faculty of Science, Hokkaido University, Kita 10 Nishi 8, Kita-ku, Sapporo 060-0810, Japan
2. Graduate School of Chemical Sciences and Engineering, Hokkaido University, Kita 10 Nishi 8,Kita-ku, Sapporo 060-0810, Japan
Funder
Hokkaido University
Publisher
Society of Computer Chemistry Japan
Subject
General Medicine
Link
https://www.jstage.jst.go.jp/article/jccj/20/2/20_2021-0025/_pdf
Reference29 articles.
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2. [2] T. Akama, M. Kobayashi, H. Nakai, J. Comput. Chem., 28, 2003 (2007). doi:10.1002/jcc.20707 PMID:17455367
3. [3] M. Kobayashi, H. Nakai, in Linear-Scaling Techniques in Computational Chemistry and Physics: Methods and Applications (Springer, Dordrecht), pp. 97-127 (2011).
4. [4] W. Yang, Phys. Rev. Lett., 66, 1438 (1991). doi:10.1103/PhysRevLett.66.1438 PMID:10043209
5. [5] W. Yang, T. S. Lee, J. Chem. Phys., 103, 5674 (1995). doi:10.1063/1.470549
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1. Divide-and-Conquer Linear-Scaling Quantum Chemical Computations;The Journal of Physical Chemistry A;2023-01-11
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