Abstract
We report a method for the efficient evaluation of analytic infrared intensities within a 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(-phenylene vinylene).
- Received 10 December 2007
DOI:https://doi.org/10.1103/PhysRevB.77.165131
©2008 American Physical Society