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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, 5
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 ...

中文翻译:

使用带自适应度量 (CDAM) 的 Cholesky 分解加速环境静电势,用于碎片分子轨道 (FMO) 方法

从头算碎片分子轨道 (FMO) 方法的计算速度可以而且必须通过对环境静电势 (ESP) 和二聚体应用近似来提高...
更新日期:2021-01-15
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