Acceleration of environmental electrostatic potential using Cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method,Bulletin of the Chemical Society of Japan

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Acceleration of environmental electrostatic potential using Cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method
Bulletin of the Chemical Society of Japan ( IF 3.3 ) Pub Date : 2021-01-15 , DOI: 10.1246/bcsj.20200227
Yoshio Okiyama ₁ , Tatsuya Nakano ₁ , Chiduru Watanabe ₂ , Kaori Fukuzawa ₃ , Yuto Komeiji ₄ , Katsunori Segawa ₁ , Yuji Mochizuki _{2,

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Affiliation

The calculation speed of the ab initio fragment molecular orbital (FMO) method can and must be increased by applying approximations to the environmental electrostatic potential (ESP) and the dimer ...

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