Symmetry in density-functional theory.
Symmetry in density-functional theory.
复制标题
密度泛函理论中的对称性。
DOI：
10.1103/physreva.47.2783
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Görling
中科院分区：
文献类型：
--
作者：
Görling
密度泛函理论的约束搜索制定的形式结构进行了分析，并推导出一个理论，这是对称的哈密顿算子的对称群。这个理论对任意给定的电子系统都是有效的，并且考虑了自旋和普通空间中的对称性。对称化理论是基于密度的完全对称部分，而不是密度或自旋密度本身。在相应的对称化的Kohn-Sham形式主义中，不会出现对称性困境。定义了对称化N-可表示性和对称化N-可表示性的概念。已知的非可表示密度的例子被证明是对称的可表示密度
The formal structure of density-functional theory in the constrained-search formulation is analyzed and a theory is derived which is symmetrized with respect to the symmetry group of the Hamiltonian operator. This theory is valid for an arbitrary given electronic system and takes into account symmetries in spin as well as in ordinary space. The symmetrized theory is based on the totally symmetric part of the density instead of the density or spin density itself. In the corresponding symmetrized Kohn-Sham formalism no symmetry dilemma can occur. The concepts of symmetrized N-representability and symmetrized υ-representability are defined. Known examples of non-υ-representable densities are shown to be symmetrized υ-representable