Ab Initio Molecular Dynamics with Maximally Localized Wannier Functions

International Journal of Quantum Chemistry

Volumn 95, Issue 6, 2003, Pages 821-829

  Sharma, Manu ^a   Wu, Yudong ^a   Car, Roberto ^a  

^a PRINCETON UNIVERSITY   (United States)

Author keywords

Ab initio molecular dynamics; Car Parrinello dynamics; Maximally localized Wannier functions

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; COSTS; EIGENVALUES AND EIGENFUNCTIONS; FUNCTIONS; VECTORS;

SYSTEM SIZE;

MOLECULAR DYNAMICS;

EID: 0242414458     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10633     Document Type: Article

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