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An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations

Published online by Cambridge University Press:  28 February 2011

Otto F. Sankey and
David J. Niklewski
Otto F. Sankey
Affiliation:
Arizona State University, Department of Physics, Tempe, AZ 85287
David J. Niklewski
Affiliation:
Arizona State University, Department of Physics, Tempe, AZ 85287
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Abstract

A new, approximate method has been developed for computing total energies and forces for a variety of applications including molecular dynamics simulations of covalent materials. The method is tight-binding-like and is based on the local density approximation within the pseudopotential scheme. Slightly excited pseudo-atomic-orbitals are used, and the tight-binding Hamiltonian matrix is obtained in real space. The method is used to find the total energies for five crystalline phases of Si and the Si 2 molecule. Excellent agreement is found with experiment. A molecular dynamics simulated annealing study has been performed on the Si 3 molecule to determine the ground state configuration.

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