Car-Parrinello simulations with a real space method

Journal of Computational Chemistry

Volumn 25, Issue 6, 2004, Pages 799-812

  Schmid, Rochus ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Car Parrinello molecular dynamics; Density functional theory; Higher order finite difference operators; Pseudopotentials; Real space grid methods

Indexed keywords

APPROXIMATION THEORY; CALCULATIONS; CARRIER CONCENTRATION; COMPUTER SIMULATION; CONSTRAINT THEORY; FINITE DIFFERENCE METHOD; LAGRANGE MULTIPLIERS; POISSON EQUATION; PROBABILITY DENSITY FUNCTION;

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATION; HARTREE ENERGY; HIGHER ORDER FINITE DIFFERENCE OPERATOR;

MOLECULAR DYNAMICS;

EID: 1942454794     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20008     Document Type: Article

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