Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities

Details Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities

2012-03-20

arxiv.org/abs/1203.4371v1

Physics

Condensed Matter

Materials Science

4 pages, 1 figure

Scientific paper

Localized Wannier functions provide an efficient and intuitive means by which to compute dielectric properties from first principles. They are most commonly constructed in a post-processing step, following total-energy minimization. Nonorthogonal generalized Wannier functions (NGWFs) may be also optimized in situ, in the process of solving for the ground-state density. We explore the relationship between NGWFs and orthonormal, maximally localized Wannier functions (MLWFs), demonstrating that NGWFs may be used to compute electric dipole polarizabilities efficiently, with no necessity for post-processing optimization, and with an accuracy comparable to MLWFs.

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