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

Published 2015 View Full Article

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Title
An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
Authors
Keywords
Reactive molecular dynamics, Extended Lagrangian scheme, Parallel computing
Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 192, Issue -, Pages 91-96
Publisher
Elsevier BV
Online
2015-03-03
DOI
10.1016/j.cpc.2015.02.023

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