Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Quantum Mechanical Effects on Dynamical Behavior of Simple Liquids

  • Received : 2011.03.24
  • Accepted : 2011.05.18
  • Published : 2011.07.20
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Abstract

We evaluate quantum-mechanical velocity autocorrelation functions from classical molecular dynamics simulations using quantum correction approaches. We apply recently developed approaches to supercritical argon and liquid neon. The results show that the methods provide a solution more efficient than previous methods to investigate quantum-mechanical dynamic behavior in condensed phases. Our numerical results are found to be in excellent agreement with the previous quantum-mechanical results.

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References

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