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Journal of Chemical Physics

Volumn 115, Issue 2, 2001, Pages 636-642

A novel implicit Newton-Raphson geometry optimization method for density functional theory calculations

(3) Filippone, Francesco a Meloni, Simone a Parrinello, Michele a

a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; DIFFERENTIATION (CALCULUS); GRADIENT METHODS; MATRIX ALGEBRA; MOLECULES; OPTIMIZATION; PERTURBATION TECHNIQUES; QUANTUM THEORY; VECTORS;

HESSIAN MATRICES; NEWTON-RAPHSON METHOD;

PROBABILITY DENSITY FUNCTION;

EID: 0035827786 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1377877 Document Type: Article

Times cited : (14)

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