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arXiv · 0802.3385

Analytical infrared intensities for periodic systems with local basis sets

Artur F. Izmaylov·Gustavo E. Scuseria
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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).

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Artur F. Izmaylov, Gustavo E. Scuseria. 2008-03-10. Analytical infrared intensities for periodic systems with local basis sets. https://doi.org/10.1103/physrevb.77.165131

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