期刊
PHYSICAL REVIEW B
卷 86, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.86.115101
关键词
-
资金
- US Dept. of Energy TMS Grant [DE-SC0002139]
We develop a framework for orbital-free generalized gradient approximations (GGAs) for the noninteracting free energy density and its components (kinetic energy, entropy) based upon analysis of the corresponding gradient expansion. From that we obtain a new finite-temperature GGA (ftGGA) pair. We discuss implementation of the finite-temperature Thomas-Fermi, second-order gradient expansion, and our new ftGGA free energy functionals in an orbital-free density functional theory (OF-DFT) code, including the construction and validation of required local pseudopotentials. Then we compare results of self-consistent OF-DFT calculations on hydrogen using those noninteracting free energy functionals (in combination with the zero-temperature local density approximation (LDA) for exchange-correlation) with results from conventional finite-temperature Kohn-Sham calculations and the same LDA. As an aid to implementation, we provide analytical expressions for the temperature-dependent scaling factors involved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据