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Multiconfiguration Pair-Density Functional Theory
Annual Review of Physical Chemistry ( IF 11.7 ) Pub Date : 2021-04-20 , DOI: 10.1146/annurev-physchem-090419-043839
Prachi Sharma 1 , Jie J. Bao 1 , Donald G. Truhlar 1 , Laura Gagliardi 2
Affiliation  

Kohn-Sham density functional theory with the available exchange–correlation functionals is less accurate for strongly correlated systems, which require a multiconfigurational description as a zero-order function, than for weakly correlated systems, and available functionals of the spin densities do not accurately predict energies for many strongly correlated systems when one uses multiconfigurational wave functions with spin symmetry. Furthermore, adding a correlation functional to a multiconfigurational reference energy can lead to double counting of electron correlation. Multiconfiguration pair-density functional theory (MC-PDFT) overcomes both obstacles, the second by calculating the quantum mechanical part of the electronic energy entirely by a functional, and the first by using a functional of the total density and the on-top pair density rather than the spin densities. This allows one to calculate the energy of strongly correlated systems efficiently with a pair-density functional and a suitable multiconfigurational reference function. This article reviews MC-PDFT and related background information.

中文翻译:


多配置对密度泛函理论

具有弱交换系统的Kohn-Sham密度泛函理论与可用的交换-相关函数相比,对于弱相关系统,其精度要求较弱,但对于强相关系统,其需要将多种配置描述为零级函数,因此准确性较差。当一个人使用具有自旋对称性的多配置波函数时,许多强相关系统的能量。此外,将相关功能添加到多配置参考能量可以导致电子相关的重复计数。多配置对密度泛函理论(MC-PDFT)克服了两个障碍,第二个障碍是完全通过函数来​​计算电子能量的量子力学部分,第一种方法是使用总密度和顶对密度(而不是自旋密度)的函数。这使人们能够使用对密度函数和适当的多配置参考函数有效地计算高度相关的系统的能量。本文介绍了MC-PDFT和相关的背景信息。

更新日期:2021-04-21
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