Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation-Reference-Cited by-同舟云学术

Ab Initio Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations of (NH3)32 Cluster: Effects of Electron Correlation

Published:2020-04-15 Issue:4 Volume:93 Page:553-560
ISSN:0009-2673
Container-title:Bulletin of the Chemical Society of Japan
language:en
Short-container-title:BCSJ

Author:

Ninomiya Moeko¹,Doi Hideo¹²,Matsumoto Yoshiteru³,Mochizuki Yuji¹⁴,Komeiji Yuto⁵

Affiliation:

1. Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171-8501, Japan

2. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology, AIST, Tsukuba Central 2, Tsukuba, Ibaraki 305-8568, Japan

3. Department of Chemistry, Faculty of Science, Shizuoka University, 836 Ohya, Suruga, Shizuoka 422-8529, Japan

4. Institute of Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan

5. Biomedical Research Institute, National Institute of Advanced Industrial Science and Technology, AIST, Tsukuba Central 6, Tsukuba, Ibaraki 305-8566, Japan

Publisher

The Chemical Society of Japan

Subject

General Chemistry

Link

http://www.journal.csj.jp/doi/pdf/10.1246/bcsj.20190320

Reference49 articles.

1. Fragment molecular orbital method: an approximate computational method for large molecules

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3. Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’

4. Fragment molecular orbital-based molecular dynamics (FMO-MD), a quantum simulation tool for large molecular systems

5. Y. Komeiji, Y. Mochizuki, T. Nakano, H. Mori, in Molecular Dynamics - Theoretical Developments and Applications in Nanotechnology and Energy, ed. by L. Wang, InTech, Rijeka, 2012, Chap. 1, pp. 1–23.

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