A COMPUTATIONALLY EFFICIENT DIFFERENTIABLE TIGHT-BINDING ENERGY FUNCTIONAL

Authors
HORSFIELD AP
Citation
Ap. Horsfield, A COMPUTATIONALLY EFFICIENT DIFFERENTIABLE TIGHT-BINDING ENERGY FUNCTIONAL, Materials science & engineering. B, Solid-state materials for advanced technology, 37(1-3), 1996, pp. 219-223
Citations number
19
Categorie Soggetti
Material Science","Physics, Condensed Matter
Journal title
Materials science & engineering. B, Solid-state materials for advanced technology → ACNP
ISSN journal
09215107
Volume
37
Issue
1-3
Year of publication
1996
Pages
219 - 223
Database
ISI
SICI code
0921-5107(1996)37:1-3<219:ACEDTE>2.0.ZU;2-D
Abstract
A computationally, efficient method for evaluating total energies and atomic forces from a tight-binding Hamiltonian, that scales linearly w ith the number of atoms in the unit cell, is presented. It is shown to be able to evaluate cohesive energies in covalent and metallic system s efficiently, and to give good results for the relaxation of the Si(1 00) surface.