Fragment molecular orbital method: application to molecular dynamics simulation, ‘ab initio FMO-MD’
Yuto Komeiji, Tatsuya Nakano, Kaori Fukuzawa, Yutaka Ueno, Yuichi Inadomi⋆, Tadashi Nemoto, Masami Uebayasi, Dmitri G. Fedorov, Kazuo Kitaura
Abstract