3 research outputs found
Pressure formulas for liquid metals and plasmas based on the density-functional theory
At first, pressure formulas for the electrons under the external potential
produced by fixed nuclei are derived both in the surface integral and volume
integral forms concerning an arbitrary volume chosen in the system; the surface
integral form is described by a pressure tensor consisting of a sum of the
kinetic and exchange-correlation parts in the density-functional theory, and
the volume integral form represents the virial theorem with subtraction of the
nuclear virial. Secondly on the basis of these formulas, the thermodynamical
pressure of liquid metals and plasmas is represented in the forms of the
surface integral and the volume integral including the nuclear contribution.
From these results, we obtain a virial pressure formula for liquid metals,
which is more accurate and simpler than the standard representation. From the
view point of our formulation, some comments are made on pressure formulas
derived previously and on a definition of pressure widely used.Comment: 18 pages, no figur