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Comparison of Two Efficient Methods for Calculating Partition Functions

1
Institute of Modern Physics, Fudan University, Shanghai 200433, China
2
Applied Ion Beam Physics Laboratory, Fudan University, Shanghai 200433, China
3
Center for High Pressure Science & Technology Advanced Research, Shanghai 202103, China
*
Author to whom correspondence should be addressed.
Current address: School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China.
Entropy 2019, 21(11), 1050; https://doi.org/10.3390/e21111050
Received: 17 September 2019 / Revised: 17 October 2019 / Accepted: 22 October 2019 / Published: 28 October 2019
(This article belongs to the Section Statistical Physics)
In the long-time pursuit of the solution to calculating the partition function (or free energy) of condensed matter, Monte-Carlo-based nested sampling should be the state-of-the-art method, and very recently, we established a direct integral approach that works at least four orders faster. In present work, the above two methods were applied to solid argon at temperatures up to 300 K. The derived internal energy and pressure were compared with the molecular dynamics simulation as well as experimental measurements, showing that the calculation precision of our approach is about 10 times higher than that of the nested sampling method. View Full-Text
Keywords: partition function; statistical physics; molecular dynamics simulations partition function; statistical physics; molecular dynamics simulations
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Gong, L.-C.; Ning, B.-Y.; Weng, T.-C.; Ning, X.-J. Comparison of Two Efficient Methods for Calculating Partition Functions. Entropy 2019, 21, 1050.

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