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Quantum Chemical Molecular Dynamics

Published online by Cambridge University Press:  28 February 2011

A. Caro  and
M. Victoria
A. Caro
Affiliation:
Paul Scherrer Institute 5303 Wuerenlingen -, Switzerland
M. Victoria
Affiliation:
Permanent address: Comision Nacional de Energia Atomica and Consejo Nacional de Investigaciones Cientificas y Tecnicas, Argentina. On leave of absence from Centro Atomico Bariloche, 8400 Bariloche, Argentina
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Abstract

We propose a simple electronic model for the cohesive energy of metals which explicitely considers eigenfunctions and eigenvectors in a single-particle LCAO approach. From them, forces are obtained to perform molecular dinamics or static relaxation. As a first application we compare the model predictions to full many-body ab-initio and Embedded Atom Model calculations of structure and energetics of small metallic clusters. Adventages and limitations of this approach as well as size restrictions are discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 19
Copyright
Copyright © Materials Research Society 1989

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