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 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research 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

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.