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20072026
most citedMaximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites

154 citations · 879 across the 23 of their papers we have counts for

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Showing 2017 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2017★ 24 cited

Embedding for bulk systems using localized atomic orbitals

F. Libisch, M. Marsman, J. Burgdörfer +1

We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the…