4.6 Article

Screened Coulomb interaction in the maximally localized Wannier basis

Journal

PHYSICAL REVIEW B
Volume 77, Issue 8, Pages -

Publisher

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.085122

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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 (SrVO3). 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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