42 citations · 75 across the 3 of their papers we have counts for
3 papers · 1 filter
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…
Optimized pair natural orbitals for the coupled cluster methods
Marjory C. Clement, Jinmei Zhang, Cannada A. Lewis +2
We present the coupled-cluster singles and doubles method formulated in terms of truncated pair-natural orbitals (PNO) that are optimized to minimize the effect of truncation. Comp…
Exploration of Reduced Scaling Formulation of Equation of Motion Coupled-Cluster Singles and Doubles Based on State-Averaged Pair Natural Orbitals
Chong Peng, Marjory C. Clement, Edward F. Valeev
A reduced-complexity variant of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method is formulated in terms of state-averaged excited state pair natural orbital…