Ensemble density functional theory with spherically symmetric densities.

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2025-05-07 DOI:10.1063/5.0255837

Á Nagy

引用次数: 0

Abstract

The spherical ensemble theory of excited states is developed. The Hohenberg-Kohn theorems are extended to ensembles with spherically symmetric densities via constrained search, and spherical ensemble Kohn-Sham-like equations are derived. The spherical ensemble theory makes it possible to apply a different partition of the energy functional. The spherical Hartree expression is generalized to ensembles. An exactly soluble model of a harmonic two-electron molecule is analyzed.

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球对称密度的系综密度泛函理论。

建立了激发态的球系综理论。通过约束搜索，将Hohenberg-Kohn定理推广到具有球对称密度的系综上，导出了类球系综kohn - sham方程。球面系综理论使得应用能量泛函的另一种分配成为可能。将球面Hartree表达式推广到系综。分析了谐波双电子分子的完全可溶模型。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Physics 物理-物理：原子、分子和化学物理

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.