Analytical infrared intensities for periodic systems with local basis sets
Materials Science
2014-05-20 v2
Abstract
We report a method for the efficient evaluation of analytic infrared (IR) intensities within generalized Kohn-Sham density functional theory using Gaussian orbitals and periodic boundary conditions. A discretized form of the Berry phase is used to evaluate a periodic dipole moment and its derivatives with respect to in-phase nuclear coordinate displacements. Benchmark calculations are presented for one-dimensional chains of water molecules and poly(paraphenylenevinylene).
Cite
@article{arxiv.0802.3385,
title = {Analytical infrared intensities for periodic systems with local basis sets},
author = {Artur F. Izmaylov and Gustavo E. Scuseria},
journal= {arXiv preprint arXiv:0802.3385},
year = {2014}
}
Comments
16 pages, 3 figures, 4 tables, submitted to Phys. Rev. B