Simulations of quantum crystals by classical dynamics

Sterling, M.; Li, Z.; Apkarian, V. A.
October 1995
Journal of Chemical Physics;10/1/1995, Vol. 103 Issue 13, p5679
Academic Journal
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.


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