Screened Coulomb interaction in the maximally localized Wannier basis

Details Screened Coulomb interaction in the maximally localized Wannier basis Screened Coulomb interaction in the maximally localized Wannier basis

2007-10-22

arxiv.org/abs/0710.4013v1

Phys. Rev. B 77, 085122 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

22 pages, 6 figures

Scientific paper

10.1103/PhysRevB.77.085122

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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