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arXiv · 0710.4013

Screened Coulomb interaction in the maximally localized Wannier basis

Takashi Miyake·F. Aryasetiawan
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Abstract

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase-approximation. The method is applied to the 3d transition metals and a perovskite (SrVO_3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.

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Takashi Miyake, F. Aryasetiawan. 2007-10-22. Screened Coulomb interaction in the maximally localized Wannier basis. https://doi.org/10.1103/physrevb.77.085122

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