2 papers
physics.chem-ph2020
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…
physics.chem-ph2018
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…