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An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations

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
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