250 citations · 973 across the 45 of their papers we have counts for
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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-ph2021★ 41 cited
Efficient Four-Component Dirac-Coulomb-Gaunt Hartree--Fock in Pauli Spinor Representation
Shichao Sun, Torin Stetina, Tianyuan Zhang +4
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and com…