An Extension of the LCAO Method — Isothermal Dynamics

A. M. Mazzone
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A. M. Mazzone: C.N.R. LAMEL-via Gobetti 101 – Bologna-40129, Italy

International Journal of Modern Physics C (IJMPC), 1998, vol. 09, issue 04, 649-666

Abstract: This work presents a dynamical version of the LCAO method which includes extension variables, such as temperature and pressure. As an illustrative example, the method is applied to the temperature response of small silicon clusters. A comparison is made with molecular dynamics calculations using standard interatomic potentials.

Keywords: LCAO; Isothermal Hamiltonians; Silicon Clusters (search for similar items in EconPapers)
Date: 1998
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Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:09:y:1998:i:04:n:s0129183198000546

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DOI: 10.1142/S0129183198000546

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