Extended Lagrangian free energy molecular dynamics

Journal of Chemical Physics

Volumn 135, Issue 16, 2011, Pages

  Niklasson, Anders M N ^a   Steneteg, Peter ^b   Bock, Nicolas ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY MATRIX; ELECTRONIC TEMPERATURE; EXTENDED LAGRANGIAN; FIRST PRINCIPLES MOLECULAR DYNAMICS; FREE ENERGY MOLECULAR DYNAMICS; LOCAL ORBITALS; OPERATOR EXPANSION METHOD; PLANE WAVE; PSEUDOPOTENTIALS; REDUCED COMPLEXITY;

EIGENVALUES AND EIGENFUNCTIONS; FREE ENERGY; LAGRANGE MULTIPLIERS; MATRIX ALGEBRA; QUANTUM THEORY;

MOLECULAR DYNAMICS;

ARTICLE; ELECTRON; MOLECULAR DYNAMICS; QUANTUM THEORY; THERMODYNAMICS;

ELECTRONS; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; THERMODYNAMICS;

EID: 80555129442     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3656977     Document Type: Article

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