PIMC simulations of solid parahydrogen

Abstract

We have evaluated the kinetic energy of the center of mass of solid parahydrogen at T=18.9 K, and four different densities, by means of path-integral Monte Carlo computer simulation, using the pairwise additive Lennard-Jones potential. The results have been compared with the available experimental neutron data of Herwig et al. [Phys. Rev. B 41, 96 (1990)]. The agreement between experiment and simulation is excellent for the kinetic energy but not as good for the pressure. There are indications that the use of a more realistic pair potential would increase the agreement with the experimental pressure data without destroying that of the kinetic energy.