Formulation of magnetically perturbed time-dependent density functional theory.
Formulation of magnetically perturbed time-dependent density functional theory.
复制标题
磁扰动时间相关密度泛函理论的公式化。
DOI：
10.1063/1.2772849
复制
发表时间：
2007
期刊：
影响因子：
--
通讯作者：
T. Ziegler
中科院分区：
文献类型：
--
作者：
M. Seth;T. Ziegler
A formulation of time-dependent density functional theory (TDDFT) in the presence of a static imaginary perturbation is derived. A perturbational approach is applied leading to corrections to various orders in the quantities of interest, namely, the excitation energies and transition densities. The perturbed TDDFT equations are relatively straightforward to derive but the resulting expressions are rather cumbersome. Simplifications of these equations are suggested. Both the simplified and full expressions are used to obtain equations for first- and second-order corrections to the excitation energy, the first-order correction to the transition density, and the corrections for both quantities to first-order in two different perturbations. This formulation, called magnetically perturbed TDDFT, details how conventional TDDFT calculations can be corrected to allow for the inclusion of a static magnetic field and/or spin-orbit coupling.
