A semiclassical molecular dynamics method based on the approximate variational solution of the time-dependent Schrödinger equation with gaussian wave packets [1–3] has been applied to the simulation of liquid, solid and gaseous neon. The technique is computationally stable: the wave packets do not spread and the conservation of energy is excellent. With a suitable choice of the pair potential fairly satisfactory agreement with the experimental energy and pressure is obtained. The radial distribution functions exaggerate the quantum-mechanical broadening effect. Diffusion constants are in fair agreement with experiment and lower than those of the classical Lennard-Jones liquid.
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Singer et al. (1986) studied this question.
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