强制打破对称性以恢复静态电子相关性：H2 分子试验案例

IF 1.2 4区化学 Q4 CHEMISTRY, PHYSICAL

Physics and Chemistry of Liquids Pub Date : 2024-03-07 DOI:10.1080/00319104.2024.2326118

Claudio Amovilli

引用次数: 0

摘要

本文提出了一种基于密度矩阵函数理论方案的自洽场方法，用于计算氢分子的势能曲线。恢复所谓的"...

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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Forcing broken symmetry to recover static electronic correlation: the H2 molecule test case

A self-consistent field method based on a density matrix functional theory scheme is presented to compute the potential energy curve of the hydrogen molecule. A functional to recover the so-called ...

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来源期刊

Physics and Chemistry of Liquids 化学-物理：凝聚态物理

CiteScore

3.30

自引率

8.30%

发文量

审稿时长

6-12 weeks

期刊介绍： Physics and Chemistry of Liquids publishes experimental and theoretical papers, letters and reviews aimed at furthering the understanding of the liquid state. The coverage embraces the whole spectrum of liquids, from simple monatomic liquids and their mixtures, through charged liquids (e.g. ionic melts, liquid metals and their alloys, ions in aqueous solution, and metal-electrolyte systems) to molecular liquids of all kinds. It also covers quantum fluids and superfluids, such as Fermi and non-Fermi liquids, superconductors, Bose-Einstein condensates, correlated electron or spin assemblies. By publishing papers on physical aspects of the liquid state as well as those with a mainly chemical focus, Physics and Chemistry of Liquids provides a medium for the publication of interdisciplinary papers on liquids serving its broad international readership of physicists and chemists.