EXTENDED MOLECULAR-DYNAMICS SCHEME FOR CRYSTALS WITH FULLY RELAXED SIZE AND SHAPE

Authors
LIU G WANG EG
Citation
G. Liu et Eg. Wang, EXTENDED MOLECULAR-DYNAMICS SCHEME FOR CRYSTALS WITH FULLY RELAXED SIZE AND SHAPE, Solid state communications, 105(11), 1998, pp. 671-674
Citations number
29
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
105
Issue
11
Year of publication
1998
Pages
671 - 674
Database
ISI
SICI code
0038-1098(1998)105:11<671:EMSFCW>2.0.ZU;2-X
Abstract
We propose an extended molecular dynamics (MD) technique with many-bod y interactions for fully relaxed crystals at constant pressure, in whi ch the macroscopic equilibrium condition is achieved in a microscopic way. By combining it with the Car-Parrinello MD or density-functional theory, in principle this scheme can be used to efficiently study the pressure-related properties of a condensed matter system with arbitrar ily changed size and shape of the MD cell. (C) 1998 Elsevier Science L td.