论文标题
重新访问总电流密度的密度功能理论
Revisiting density-functional theory of the total current density
论文作者
论文摘要
密度功能理论除了电子密度以外还需要一个额外的变量，以便正确纳入磁场效应。在时间依赖性的环境中，仪表不变的总电流密度扮演了该角色。然而，静态基态设置的特征是，符号依赖性的磁管电流密度是作为附加变量的。长期以来一直在寻求关于当前密度的替代，确切的重新重新进行的重新进行，但迄今为止，Diener的工作是唯一可用的候选人。在这项工作中，使用一个非正统的变分原理来建立一个总电流密度以及随附的霍恩伯格 - 科恩样结果的地面密度功能理论。我们在这里重新解释并根据最大变化原理阐明Diener的表述。使用所产生的变异表达式所隐含的简单事实，我们证明了Diener的表述不幸的是无法再现正确的地面能量，此外，建议构建Hohenberg-Kohn Map包含一个不可弥补的错误。
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar feature of the static ground-state setting is, however, that the gauge-dependent paramagnetic current density appears as the additional variable instead. An alternative, exact reformulation in terms of the total current density has long been sought but to date a work by Diener is the only available candidate. In that work, an unorthodox variational principle was used to establish a ground-state density-functional theory of the total current density as well as an accompanying Hohenberg-Kohn-like result. We here reinterpret and clarify Diener's formulation based on a maximin variational principle. Using simple facts about convexity implied by the resulting variational expressions, we prove that Diener's formulation is unfortunately not capable of reproducing the correct ground-state energy and, furthermore, that the suggested construction of a Hohenberg-Kohn map contains an irreparable mistake.
