Calculation of optical rotation with time-periodic magnetic-field-dependent basis functions in approximate time-dependent density-functional theory

被引：91

作者：

Krykunov, M ^{[1
]}

Autschbach, J ^{[1
]}

机构：

[1] Kharkov Natl Univ, Inst Chem Res, UA-61077 Kharkov, Ukraine

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 11期

关键词：

D O I：

10.1063/1.2032428

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：

We report the implementation of a method for the calculation of optical rotation. This method is based on the time-dependent density-functional theory and utilizes time-periodic magnetic-field-dependent basis functions. The calculations are based on a density fit. It is demonstrated that additional terms in the analytical expression appearing from derivatives of the approximated Coulomb potential are necessary to provide the gauge-origin independence of the results within a given numerical accuracy. Contributions from these terms also restore the symmetry between the electric and magnetic perturbations in the optical rotation tensor. (c) 2005 American Institute of Physics.

引用

页数：10

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