First principles molecular dynamics without self-consistent field optimization.
about
Potential-Energy Surfaces, the Born-Oppenheimer Approximations, and the Franck-Condon Principle: Back to the Roots.Next generation extended Lagrangian first principles molecular dynamics.Graph-based linear scaling electronic structure theory.Thermostating extended Lagrangian Born-Oppenheimer molecular dynamics.
P2860
First principles molecular dynamics without self-consistent field optimization.
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
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2014年学术文章
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name
First principles molecular dynamics without self-consistent field optimization.
@en
First principles molecular dynamics without self-consistent field optimization.
@nl
type
label
First principles molecular dynamics without self-consistent field optimization.
@en
First principles molecular dynamics without self-consistent field optimization.
@nl
prefLabel
First principles molecular dynamics without self-consistent field optimization.
@en
First principles molecular dynamics without self-consistent field optimization.
@nl
P2860
P356
P1476
First principles molecular dynamics without self-consistent field optimization.
@en
P2093
Anders M N Niklasson
Petros Souvatzis
P2860
P304
P356
10.1063/1.4862907
P407
P577
2014-01-01T00:00:00Z