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Theoretical Chemistry Accounts

, Volume 98, Issue 4, pp 202–205 | Cite as

Calculation of quantum mechanical free energy at low temperature

  • Jenn-Kang Hwang
Letter

Abstract.

The path integral method is used to calculate the quantum mechanical free energy at low temperature. Based on the variational harmonic reference system and implemented by the partial averaging technique, the path integral can be cast into the form of a classical configurational integral with the original potential replaced by an effective one. We compared this approach with other related methods and found that it gave better results than the others considered in this paper. Furthermore, the multidimensional implementation of this method is discussed.

Key words: Path integral Free energy 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • Jenn-Kang Hwang
    • 1
  1. 1.Department of Life Sciences, National Tsing Hua University, Hsin Chu, TaiwanTW

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