73 citations · 371 across the 23 of their papers we have counts for
Showing 2021Show all
3 papers · 1 filter
physics.chem-ph2021★ 53 cited
Correlation-consistent Gaussian basis sets for solids made simple
Hong-Zhou Ye, Timothy C. Berkelbach
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic c…
physics.chem-ph2021
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions
Hong-Zhou Ye, Timothy C. Berkelbach
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, . These es…
physics.chem-ph2021★ 37 cited
Fast periodic Gaussian density fitting by range separation
Hong-Zhou Ye, Timothy C. Berkelbach
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separatin…