19 citations · 34 across the 3 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2021★ 15 cited
Robust Pipek-Mezey Orbital Localization in Periodic Solids
Marjory C. Clement, Xiao Wang, Edward F. Valeev
We describe a robust method for determining Pipek-Mezey (PM) Wannier functions (WF), recently introduced by Jónsson et al. (J. Chem. Theor. Chem. 2017, 13, 460), which provide some…
physics.chem-ph2020★ 19 cited
Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting
Xiao Wang, Cannada A. Lewis, Edward F. Valeev
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and…