Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00742
Abstract: In this work, we developed and showcased the occ-RI-K algorithm to compute the exact exchange contribution in density functional calculations of solids near the basis set limit. Within the Gaussian planewave (GPW) density fitting, our… read more here.
Keywords: hybrid functionals; exchange; exact exchange; range ... See more keywords
Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1535673
Abstract: ABSTRACT Hyper-generalised-gradient approximations (hGGAs) for the exact exchange-correlation functional are increasingly popular in density functional theory. HGGAs model nondynamical correlation using a flexible local combination of exact (Hartree–Fock, HF) exchange and approximate exchange. We present… read more here.
Keywords: exact exchange; density; upper bound; nondynamical correlation ... See more keywords