Acceleration of self-consistent-field convergence in ab initio molecular dynamics and Monte Carlo simulations and geometry optimization

Chemical Physics Letters

Volumn 490, Issue 1-3, 2010, Pages 102-108

  Atsumi, Teruo ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AB INITIO MOLECULAR DYNAMICS; ACCELERATION METHOD; GEOMETRIC INFORMATION; GEOMETRY OPTIMIZATION; INITIAL GUESS; LEAST-SQUARES TECHNIQUES; MONTE CARLO SIMULATION; NUMERICAL TESTS; SELF-CONSISTENT FIELD;

ACCELERATION CONTROL; CHEMICAL BONDS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; MONTE CARLO METHODS; OPTIMIZATION;

COMPUTATIONAL GEOMETRY;

EID: 77950238670     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2010.03.012     Document Type: Article

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