On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

Journal of Chemical Physics

Volumn 120, Issue 5, 2004, Pages 2169-2181

  Iftimie, Radu ^a   Thomas, Jordan W ^a,c   Tuckerman, Mark E ^b  

^a NEW YORK UNIVERSITY   (United States)

^b NEW YORK UNIVERSITY   (United States)

^c HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL FLUID DYNAMICS; COMPUTER SIMULATION; ELECTRON ENERGY LEVELS; ELECTRONIC PROPERTIES; FAST FOURIER TRANSFORMS; HAMILTONIANS; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY (DFT); ELECTRON ORBITALS;

MOLECULAR DYNAMICS;

EID: 1442331129     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1636697     Document Type: Article

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