@article{39b1867b0d2f4197b71d1b007b64272f,
title = "Acceleration of environmental electrostatic potential using cholesky decomposition with adaptive metric (CDAM) for fragment molecular orbital (FMO) method",
abstract = "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 electrostatic potential (dimer-es). These approximations were previously implemented by introducing the Cholesky decomposition with adaptive metric (CDAM) method to the FMO (Okiyama et al., Chem. Phys. Lett. 2010, 490, 84). In this study, a distributed memory algorithm of CDAM was introduced to reduce the necessary memory size. The improved version of CDAM was applied to the ESP approximation and was shown to give sufficiently precise energy values while halving the calculation time.",
keywords = "CDAM, ESP approximation, FMO",
author = "Yoshio Okiyama and Tatsuya Nakano and Chiduru Watanabe and Kaori Fukuzawa and Yuto Komeiji and Katsunori Segawa and Yuji Mochizuki",
note = "Funding Information: This work was partially supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) as a social and scientific priority issue #6 (Accelerated Development of Innovative Clean Energy Systems) to be tackled using post-K computer (“Fugaku”). Additional support was provided by Grant-in-Aid for Scientific Research (Kakenhi-JP16H04635 and JP19K12010), AMED-BINDS (Grant Number JP19am0101113) and the Rikkyo SFR. Publisher Copyright: {\textcopyright} 2021 The Chemical Society of Japan.",
year = "2021",
doi = "10.1246/BCSJ.20200227",
language = "English",
volume = "94",
pages = "91--96",
journal = "Bulletin of the Chemical Society of Japan",
issn = "0009-2673",
publisher = "Chemical Society of Japan",
number = "1",
}