3 papers
physics.chem-ph2026
olLOSC: Unified and efficient density functional approximation to correct delocalization error in molecules and periodic materials
Yichen Fan, Jacob Z. Williams, Weitao Yang
Density functional theory (DFT) is the most promising method for calculating quantum properties of molecules and materials at moderate and large scales. However, commonly used dens…
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
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…