Ab Initio Thermodynamic Results for the Degenerate Electron Gas at Finite Temperature.
Ab Initio Thermodynamic Results for the Degenerate Electron Gas at Finite Temperature.
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DOI：
10.1103/physrevlett.115.130402
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发表时间：
2015-02
影响因子：
8.6
通讯作者：
T. Schoof;S. Groth;J. Vorberger;M. Bonitz
中科院分区：
文献类型：
--
作者：
T. Schoof;S. Groth;J. Vorberger;M. Bonitz
有限温度下的均匀电子气对于稠密等离子体、热稠密物质、激光激发固体等许多应用都具有关键意义。均匀电子气的精确热力学数据是多体理论，特别是密度泛函理论的重要组成部分。最近，第一性原理限制路径积分蒙特卡罗结果变得可用，然而，必须限制到适度简并，即，低至中等密度，r_{s}=r[over <$]/a_{B} 1。本文给出了新的第一性原理组态路径积分Monte Carlo结果，其中r_{s}≤4。我们还提供了在e^{4}近似下的量子统计数据，这些数据在小到中等的r_{s}下与模拟结果吻合得很好。
The uniform electron gas at finite temperature is of key relevance for many applications in dense plasmas, warm dense matter, laser excited solids, and much more. Accurate thermodynamic data for the uniform electron gas are an essential ingredient for many-body theories, in particular, density-functional theory. Recently, first-principles restricted path integral Monte Carlo results became available, which, however, had to be restricted to moderate degeneracy, i.e., low to moderate densities with r_{s}=r[over ¯]/a_{B}≳1. Here we present novel first-principles configuration path integral Monte Carlo results for electrons for r_{s}≤4. We also present quantum statistical data within the e^{4} approximation that are in good agreement with the simulations at small to moderate r_{s}.