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Updated: Jun 16, 2025

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一个粒子减少密度矩阵函数理论的变量最小化方案在整体N-可表示性域中的变量最小化方案

Matthieu Vladaj1, Quentin Marécat1, Bruno Senjean1

  • 1ICGM, Université de Montpellier, CNRS, ENSCM, Montpellier, France.

The Journal of chemical physics
|August 15, 2024
PubMed
概括

一个粒子降低密度矩阵 (1-RDM) 函数理论提供了一个替代DFT. 这项研究引入了一个不仅限于自然轨道的变化最小化方案,使轨道职业的新功能发展成为可能.

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