Working equation of linear response time-dependent density functional theory: First-order polarization propagator approximation

被引：2

作者：

Pedersen, Jacob ^{[1
]}

Mikkelsen, Kurt, V ^{[1
]}

机构：

[1] Univ Copenhagen, Dept Chem, DK-2100 Copenhagen, Denmark

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2022年 / 122卷 / 11期

关键词：

first-order polarization propagater approximation; linear response theory; LR-TD-DFT; state transfer operators; transition vectors; COUPLED-CLUSTER APPROACH; MODEL;

D O I：

10.1002/qua.26891

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The derivation of the Casida equations in the framework of density functional theory utilizing response theory is presented. The presented method is termed first-order polarization propagator approximation. The electronic structure is given by a density functional representation. A detailed derivation of the method is provided along with the explicit expressions for the relevant integrals and matrix elements.

引用

页数：16

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