19 citations · 34 across the 3 of their papers we have counts for
3 papers
Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators
Ethan A. Vo, Xiao Wang, Timothy C. Berkelbach
We calculate the band gaps of 12 inorganic semiconductors and insulators composed of atoms from the first three rows of the periodic table using periodic equation-of-motion coupled…
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…
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…