We present a novel tight-binding scheme designed for total-energy and molecular-dynamics simulations in III-V compounds. The role played by orbital overlap and charge transfer is critically addressed and suitably modelled. Comparisons to first-principles density-functional and Hartree-Fock data are presented and commented on in view of the interpolative character of the present method.
Molteni, C., Colombo, L., Miglio, L. (1994). Tight-binding molecular-dynamics in liquid III-V-compounds .1. potential generation. JOURNAL OF PHYSICS. CONDENSED MATTER, 6(28), 5243-5254 [10.1088/0953-8984/6/28/003].
Tight-binding molecular-dynamics in liquid III-V-compounds .1. potential generation
MIGLIO, LEONIDA
1994
Abstract
We present a novel tight-binding scheme designed for total-energy and molecular-dynamics simulations in III-V compounds. The role played by orbital overlap and charge transfer is critically addressed and suitably modelled. Comparisons to first-principles density-functional and Hartree-Fock data are presented and commented on in view of the interpolative character of the present method.
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