科研之友
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摘要
Free energy calculation is a challenging problem in molecular dynamics ( MD). Its key issue is to get entropy. However, entropy seems difficult to be obtained by MD directly, but requires support from other methods, such as phonon theory and cluster variation method, etc. In this work, we find a way to obtain free energy by a single MD task. It is derived from phonon theory and fluctuation theory first, and then we prove that it does not rely on phonon theory but can be independent. Finally, we use this method to study Si, find the results in agreement with experiment.
- 出版日期2010-11-12
- 单位北京应用物理与计算数学研究所; 中国工程物理研究院
