Extended Lagrangian Born-Oppenheimer molecular dynamics in the limit of vanishing self-consistent field optimization

Journal of Chemical Physics

Volumn 139, Issue 21, 2013, Pages

  Souvatzis, Petros ^a   Niklasson, Anders M N ^b  

^a UPPSALA UNIVERSITY   (Sweden)

^b LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPUTATIONAL COSTS; EXTENDED LAGRANGIAN; FIRST PRINCIPLES; FIRST PRINCIPLES MOLECULAR DYNAMICS; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MECHANICAL; SELF-CONSISTENT FIELD;

LAGRANGE MULTIPLIERS; OPTIMIZATION; QUANTUM THEORY;

MOLECULAR DYNAMICS;

EID: 84903362710     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4834015     Document Type: Article

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