Electronic quantum Monte Carlo calculations of atomic forces, vibrations, and anharmonicities

Journal of Chemical Physics

Volumn 122, Issue 24, 2005, Pages

  Lee, Myung Won ^a   Mella, Massimo ^b   Rappe, Andrew M ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC FORCES; HESSIAN MATRIX; QUANTUM MONTE CARLO (QMC); SINGLE VALUE DECOMPOSITION (SVD);

ALGORITHMS; CARBON MONOXIDE; COMPUTER SIMULATION; DISSOCIATION; EIGENVALUES AND EIGENFUNCTIONS; HARMONIC ANALYSIS; MATRIX ALGEBRA; MONTE CARLO METHODS; NUMERICAL METHODS; VECTORS; VIBRATIONS (MECHANICAL);

QUANTUM ELECTRONICS;

EID: 22544474999     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1924690     Document Type: Article

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