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

Authors:
; ; ; ;
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Name: Computer Physics Communications Journal Volume: 192 Journal Issue: C; Journal ID: ISSN 0010-4655
Publisher:
Elsevier
Sponsoring Org:
USDOE
Country of Publication:
Netherlands
Language:
English
OSTI Identifier:
1246972

Nomura, Ken-ichi, Small, Patrick E., Kalia, Rajiv K., Nakano, Aiichiro, and Vashishta, Priya. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Netherlands: N. p., Web. doi:10.1016/j.cpc.2015.02.023.
Nomura, Ken-ichi, Small, Patrick E., Kalia, Rajiv K., Nakano, Aiichiro, & Vashishta, Priya. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations. Netherlands. doi:10.1016/j.cpc.2015.02.023.
Nomura, Ken-ichi, Small, Patrick E., Kalia, Rajiv K., Nakano, Aiichiro, and Vashishta, Priya. 2015. "An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations". Netherlands. doi:10.1016/j.cpc.2015.02.023.
@article{osti_1246972,
title = {An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations},
author = {Nomura, Ken-ichi and Small, Patrick E. and Kalia, Rajiv K. and Nakano, Aiichiro and Vashishta, Priya},
abstractNote = {},
doi = {10.1016/j.cpc.2015.02.023},
journal = {Computer Physics Communications},
number = C,
volume = 192,
place = {Netherlands},
year = {2015},
month = {7}
}