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

J Chem Phys. 2005 Sep 15;123(11):114103. doi: 10.1063/1.2032428.

Abstract

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.

MeSH terms

  • Algorithms*
  • Computer Simulation
  • Kinetics
  • Magnetics*
  • Models, Chemical*
  • Models, Molecular*
  • Optics and Photonics
  • Time Factors