AN EXTENSION OF THE LCAO METHOD - ISOTHERMAL DYNAMICS

Authors
MAZZONE AM
Citation
Am. Mazzone, AN EXTENSION OF THE LCAO METHOD - ISOTHERMAL DYNAMICS, International journal of modern physics C, 9(4), 1998, pp. 649-666
Citations number
46
Categorie Soggetti
Computer Science Interdisciplinary Applications","Physycs, Mathematical","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
International journal of modern physics C → ACNP
ISSN journal
01291831
Volume
9
Issue
4
Year of publication
1998
Pages
649 - 666
Database
ISI
SICI code
0129-1831(1998)9:4<649:AEOTLM>2.0.ZU;2-G
Abstract
This work presents a dynamical version of the LCAO method which includ es extension variables, such as temperature and pressure. As an illust rative example, the method is applied to the temperature response of s mall silicon clusters. A comparison is made with molecular dynamics ca lculations using standard interatomic potentials.