Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

Journal of Chemical Physics

Volumn 128, Issue 9, 2008, Pages

  Atsumi, Teruo ^a   Nakai, Hiromi ^a  

^a WASEDA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; INTERPOLATION; MOLECULAR DYNAMICS; MOLECULAR MODELING; POLYNOMIAL APPROXIMATION;

LAGRANGE INTERPOLATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR ORBITAL PROPAGATION;

MOLECULAR ORBITALS;

EID: 40549084063     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2839857     Document Type: Article

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