A TIGHT-BINDING METHOD FOR THE EVALUATION OF THE TOTAL-ENERGY OF LARGE SYSTEMS

Authors
MEHL MJ PAPACONSTANTOPOULOS DA COHEN RE
Citation
Mj. Mehl et al., A TIGHT-BINDING METHOD FOR THE EVALUATION OF THE TOTAL-ENERGY OF LARGE SYSTEMS, International journal of thermophysics, 16(2), 1995, pp. 503-510
Citations number
27
Categorie Soggetti
Physics, Applied","Chemistry Physical
Journal title
International journal of thermophysics → ACNP
ISSN journal
0195928X
Volume
16
Issue
2
Year of publication
1995
Pages
503 - 510
Database
ISI
SICI code
0195-928X(1995)16:2<503:ATMFTE>2.0.ZU;2-G
Abstract
A new tight-binding total energy method, suitable for the description of atomic systems containing hundreds of atoms, is described. The meth od is applied to the calculation of the vacancy-formation energy in th e noble metals and several transition metals. The method agrees reason ably well with experiment, even though no information about the vacanc ies was used in constructing the tight-binding Hamiltonian.