ORDER-N METHOD FOR A NONORTHOGONAL TIGHT-BINDING HAMILTONIAN

Authors
JAYANTHI CS WU SY COCKS J LUO NS XIE ZL MENON M YANG G
Citation
Cs. Jayanthi et al., ORDER-N METHOD FOR A NONORTHOGONAL TIGHT-BINDING HAMILTONIAN, Physical review. B, Condensed matter, 57(7), 1998, pp. 3799-3802
Citations number
28
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
57
Issue
7
Year of publication
1998
Pages
3799 - 3802
Database
ISI
SICI code
0163-1829(1998)57:7<3799:OMFANT>2.0.ZU;2-3
Abstract
We have developed an order-N method to calculate the total energy and atomic forces for a nonorthogonal tight-binding Hamiltonian. We have f irst confirmed the validity of our approach by comparing our results w ith the exact calculation for a small silicon cluster. The efficiency of our approach for a large system is demonstrated by determining the equilibrium configuration of a Si-1000 cluster using quenching and ann ealing techniques based on molecular dynamics. [S0163-1829(98)02908-7] .