An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya
- 期刊名称Computer Physics Communications
- 作者Nomura, Ken-ichi; Small, Patrick E.; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya
- 卷第192卷
- 印刷ISSN0010-4655
- 文件大小1774.24KB
- 发表时间2015-07
- DOI10.1016/j.cpc.2015.02.023
- 页码91-96