22 citations · 27 across the 4 of their papers we have counts for
3 papers · 1 filter
Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
Jacob Z. Williams, Weitao Yang
Delocalization error prevents density functional theory (DFT) from reaching its full potential, causing problems like systematically underestimated band gaps and misaligned energy…
Localized orbital scaling correction for periodic systems
Aaron Mahler, Jacob Z. Williams, Neil Qiang Su +1
Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in…
Wannier Functions Dually Localized in Space and Energy
Aaron Mahler, Jacob Z. Williams, Neil Qiang Su +1
The construction of Wannier functions from Bloch orbitals offers a unitary freedom that can be exploited to yield Wannier functions with advantageous properties. Minimizing the spa…