An Ab-Initio Multicenter Tight-Binding Model for Molecular Dynamics Simulations
Keyword(s):
AbstractA 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.
2021 ◽
1997 ◽
Vol 9
(21)
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pp. 4345-4364
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2016 ◽
Vol 37
(10)
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pp. 886-895
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