费雪信息密度泛函理论

IF 4.8 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-08-25 DOI:10.1002/jcc.70215

Á. Nagy

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引用次数: 0

摘要

根据密度泛函理论，密度包含足够的信息来计算任何可观测值。结果表明，Fisher信息密度也包含了这一知识。构造了Fisher信息密度泛函理论。将变分原理扩展到能量作为费雪信息密度的函数。类hohenberg - kohn定理被证明是有效的。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Fisher Information Density Functional Theory

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Fisher Information Density Functional Theory

According to the density functional theory, the density contains sufficient information to compute the value of any observable. It is shown that the Fisher information density also includes this knowledge. The Fisher information density functional theory is constructed. The variational principle is extended to the energy as a functional of the Fisher information density. Hohenberg-Kohn-like theorems are shown to be valid.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.