Geometric integration in Born-Oppenheimer molecular dynamics

Journal of Chemical Physics

Volumn 135, Issue 22, 2011, Pages

  Odell, Anders ^a,b   Delin, Anna ^b   Johansson, Börje ^b   Cawkwell, Marc J ^c   Niklasson, Anders M N ^b,c  

^a SWEDISH DEFENCE RESEARCH AGENCY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER MOLECULAR DYNAMICS; EFFICIENT SIMULATION; ENERGY-CONSERVING; EXTENDED LAGRANGIAN; FINITE ARITHMETIC; GEOMETRIC INTEGRATION; INTEGRATION TIME; NUMERICAL NOISE; SCF CONVERGENCE; SECOND ORDERS; SELF-CONSISTENT FIELD; SYMPLECTIC; SYMPLECTIC INTEGRATION; THIRD ORDER; TIME REVERSIBLE; WEAK DISSIPATION;

CONVERGENCE OF NUMERICAL METHODS; DYNAMICS; ENERGY CONSERVATION; GEOMETRY; LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; NONLINEAR EQUATIONS; OPTIMIZATION;

INTEGRATION;

METHANE;

ARTICLE; CHEMISTRY; MOLECULAR DYNAMICS; QUANTUM THEORY;

METHANE; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY;

EID: 83755186610     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3660689     Document Type: Article

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