Pressure formulae for liquid metals and plasmas based on the density-functional theory

Citation
J. Chihara et al., Pressure formulae for liquid metals and plasmas based on the density-functional theory, J PHYS-COND, 13(33), 2001, pp. 7183-7198
Citations number
43
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
13
Issue
33
Year of publication
2001
Pages
7183 - 7198
Database
ISI
SICI code
0953-8984(20010820)13:33<7183:PFFLMA>2.0.ZU;2-X
Abstract
First, pressure formulae for electrons under the external potential produce d by fixed nuclei are derived both in surface integral and volume integral forms for an arbitrary volume chosen in the system; the surface integral fo rm is based on a pressure tensor which is the sum of the kinetic and exchan ge-correlation parts in the density-functional theory, and the volume integ ral form represents the virial theorem with subtraction of the nuclear viri al term. Secondly, on the basis of these formulae, the thermodynamical pres sure of liquid metals and plasmas is represented in the forms of a surface integral and a volume integral including the nuclear contribution. From the se results, we obtain a virial pressure formula for liquid metals, which is more accurate and simpler than the standard representation. On the basis o f our formulation, some comments are made on pressure formulae derived prev iously and on a definition of pressure used widely.