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20082024
most citedThe shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

254 citations · 932 across the 11 of their papers we have counts for

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Showing 2011Show all

2 papers · 1 filter

cond-mat.str-el2011★ 154 cited

Maximally 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

C. Franchini, R. Kovacik, M. Marsman +4

Using the newly developed VASP2WANNIER90 interface we have constructed maximally localized Wannier functions (MLWFs) for the e_g states of the prototypical Jahn-Teller magnetic per…

cond-mat.mtrl-sci2011★ 65 cited

Revisiting the Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

A. Stroppa, G. Kresse, A. Continenza

We perform a comparative \textit{ab-initio} study of Mn-doped Germanium semiconductor using the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, DFT+ and Heyd-Scuse…