An extended-Lagrangian scheme for charge equilibration in...

Computer Physics Communications 2015 / 07 Vol. 192

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
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Volume:
192
Language:
english
Journal:
Computer Physics Communications
DOI:
10.1016/j.cpc.2015.02.023
Date:
July, 2015
File:
PDF, 1.73 MB
english, 2015
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