Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory

Published 2017 View Full Article

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Title
Canonical-ensemble extended Lagrangian Born–Oppenheimer molecular dynamics for the linear scaling density functional theory
Authors
Keywords
-
Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 29, Issue 40, Pages 405901
Publisher
IOP Publishing
Online
2017-07-20
DOI
10.1088/1361-648x/aa810d

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