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An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations.
Ken-ichi Nomura
Patrick E. Small
Rajiv K. Kalia
Aiichiro Nakano
Priya Vashishta
Published in:
Comput. Phys. Commun. (2015)
Keyphrases
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molecular dynamics simulations
data processing
relaxation algorithm
database
computer vision
computing systems
molecular dynamics