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Simulations of quantum crystals by classical dynamics M. Sterling, Z. Li, and V. A. Apkarian
 

Summary: Simulations of quantum crystals by classical dynamics
M. Sterling, Z. Li, and V. A. Apkarian
Department of Chemistry, University of California, Irvine, California 92717
Received 16 May 1995; accepted 27 June 1995
Classical molecular dynamics simulations of quantum crystals, using a simple pseudopotential, are
reported. The method is implemented for calculating both equilibrium and dynamical properties. As
a test, the radial distribution functions for pure solid H2 and Li doped solid H2 are computed, and
found to be in excellent agreement with prior results obtained by the variational Einstein model D.
Li and G. A. Voth, J. Chem. Phys. 96, 5340 1992 . The method also yields a realistic phonon
density of states, which is obtained by normal mode analysis. As an implementation in dynamics,
the rotational motions of O2 isolated in solid D2 are investigated. In agreement with recent
experiments, it is found that O2 does not rotate in solid D2. 1995 American Institute of Physics.
I. INTRODUCTION
Cryogenic crystals are among the simplest of systems in
which details of many-body photodynamics can be investi-
gated by iterating between experiment and simulation. While
classical simulations of many particles are straightforward,
dynamical treatments of many quantum degrees of freedom
pose serious difficulties. At cryogenic temperatures, zero-
point effects pose such a problem. To delineate the impor-

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collections: Chemistry