Path-integral Monte Carlo simulations of solid neon at room temperature

Citation
M. Neumann et M. Zoppi, Path-integral Monte Carlo simulations of solid neon at room temperature, PHYS REV B, 62(1), 2000, pp. 41-44
Citations number
27
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
1
Year of publication
2000
Pages
41 - 44
Database
ISI
SICI code
0163-1829(20000701)62:1<41:PMCSOS>2.0.ZU;2-K
Abstract
The kinetic and potential energies and the pressure of solid neon at room t emperature have been calculated by means of path-integral Monte Carlo simul ations using the HFD-C2 pair potential. At these high densities, the quantu m corrections to the kinetic energy are appreciable, but for the potential energy and pressure classical simulations (even with a nearest-neighbor mod el) are generally within 1 % of the quantum-mechanical values. The present results for the pressure are significantly higher than the experimental equ ation of state in the 10-100-GPa range. It is shown that inclusion of many- body short-range interactions might bring the simulations in agreement with experiment.