An improved classical mapping method for homogeneous electron gases at finite temperature

作者：Yu Liu, Jianzhong Wu · 发表于：The Journal of Chemical Physics · 年份：2014 · DOI：10.1063/1.4892587 · 被引用次数：13 · 研究领域：Advanced Chemical Physics Studies、Machine Learning in Materials Science、Catalytic Processes in Materials Science

We introduce a modified classical mapping method to predict the exchange-correlation free energy and the structure of homogeneous electron gases (HEG) at finite temperature. With the classical map temperature parameterized on the basis of the quantum Monte Carlo simulation data for the correlation energy and exact results at high and low temperature limits, the new theoretical procedure greatly improves the classical mapping method for correlating the energetic properties HEG over a broad range of thermodynamic conditions. Improvement can also be identified in predicting the long-range components of the spin-averaged pair correlation functions.