Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature
Exchange-correlation energy for the three-dimensional homogeneous electron gas at arbitrary temperature
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DOI：
10.1103/physrevb.88.081102
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发表时间：
2013-06
影响因子：
3.7
通讯作者：
E. Brown;J. Dubois;M. Holzmann;D. Ceperley
中科院分区：
文献类型：
--
作者：
E. Brown;J. Dubois;M. Holzmann;D. Ceperley
We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the $3\text{D}$ finite-temperature homogeneous electron gas in the warm-dense regime [${r}_{s}\ensuremath{\equiv}{(3/4\ensuremath{\pi}n)}^{1/3}{a}_{B}^{\ensuremath{-}1}l40$ and $\ensuremath{\Theta}\ensuremath{\equiv}T/{T}_{F}g0.0625$]. In doing so, we construct a Pad\'e approximant which collapses to Debye-H\"uckel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matches the numerical results of ground-state quantum Monte Carlo, as well as analytical results in the high-density limit.
We fit finite-temperature path integral Monte Carlo calculations of the exchange-correlation energy of the $3\text{D}$ finite-temperature homogeneous electron gas in the warm-dense regime [${r}_{s}\ensuremath{\equiv}{(3/4\ensuremath{\pi}n)}^{1/3}{a}_{B}^{\ensuremath{-}1}l40$ and $\ensuremath{\Theta}\ensuremath{\equiv}T/{T}_{F}g0.0625$]. In doing so, we construct a Pad\'e approximant which collapses to Debye-H\"uckel theory in the high-temperature, low-density limit. Likewise, the zero-temperature limit matches the numerical results of ground-state quantum Monte Carlo, as well as analytical results in the high-density limit.