A method of orbital analysis for large-scale first-principles simulations.

Ohwaki, Tsukuru; Otani, Minoru; Ozaki, Taisuke.

Afiliação

Ohwaki T; Advanced Materials Laboratory, Nissan Research Center, Nissan Motor Co., Ltd., 1 Natsushima-cho, Yokosuka, Kanagawa 237-8523, Japan.
Otani M; Nanosystem Research Institute, National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8568, Japan.
Ozaki T; Research Center for Simulation Science (RCSS), Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.

J Chem Phys ; 140(24): 244105, 2014 Jun 28.

Article em En | MEDLINE | ID: mdl-24985616

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article

Texto completo: 1 Base de dados: MEDLINE Idioma: En Ano de publicação: 2014 Tipo de documento: Article