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

Authors:
; ; ; ;
Publication Date:
OSTI Identifier:
1246972
Grant/Contract Number:
FG02-04ER-46130
Type:
Publisher's Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 192; Journal Issue: C; Related Information: CHORUS Timestamp: 2016-09-04 15:39:28; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
Netherlands
Language:
English