外场作为非均匀密度的泛函和密度矩阵泛函的方法

V. B. Bobrov, S. Trigger, Yu. P. Vlasov
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引用次数: 8

摘要

基于Hohenberg-Kohn引理和外场势的密度泛函存在假设,证明了密度泛函理论的严格结果是外场势作为密度泛函的方程。这个结果导致不可能确定非均匀密度在给定的外场,如果非均匀密度是未知的先验。所遇到的问题与没有确定普遍密度泛函的正规程序密切相关。结果显示了密度矩阵泛函理论的优点,与密度泛函理论相比,密度矩阵泛函理论在理想气体近似和自洽Hartree-Fock近似下都能正确地描述非均匀电子系统。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
External field as the functional of inhomogeneous density and the density matrix functional approach
Based on the Hohenberg-Kohn lemma and the hypotheses of the density functional existence for the external-field potential, it is shown that the strict result of the density functional theory is the equation of the external-field potential as the density functional. This result leads to the impossibility of determining the inhomogeneous density in a given external field if the inhomogeneous density is not known a priori. The problem encountered is intimately associated with the absence of a regular procedure for determining the universal density functional. The result obtained shows the advantage of the density matrix functional theory which yields a correct description of the inhomogeneous electron system in both the ideal-gas approximation and the self-consistent Hartree-Fock approximation in contrast to the density functional theory.
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