Hartree-Fock近似下受限多电子系统的温度行为
Temperature-Dependent Behavior of Confined Many-electron Systems in the Hartree-Fock Approximation
摘要：
有限温度和有限密度下的多电子系统对密度泛函理论提出了重大挑战。人们对自由能在感兴趣的温度范围内的行为知之甚少，例如，在对温暖的致密物质的研究中。因此，很难评估所提出的近似自由能量密度泛函的有效性。在这里，我们解决，至少部分地，这需要详细的结果，以及表征系统的测试和校准建议的近似泛函的目的。我们提出了一个比较简单的，定义明确，但计算可行的模型，即热占据Hartree-Fock态的8个单电子原子在任意位置的硬壁盒的结果。我们讨论了主要的技术任务（定义一个合适的基础和评估所需的矩阵元素），并讨论了从计算中出现的物理。
英文摘要：
Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the study of warm dense matter. As a result, it is difficult to assess the validity of proposed approximate free-energy density functionals. Here we address, at least in part, this need for detailed results on well-characterized systems for purposes of testing and calibration of proposed approximate functionals. We present results on a comparatively simple, well-defined, but computationally feasible model, namely thermally occupied Hartree-Fock states for eight one-electron atoms at arbitrary positions in a hard-walled box. We discuss the main technical tasks (defining a suitable basis and evaluation of the required matrix elements) and discuss the physics which emerges from the calculations.
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