78 citations · 255 across the 9 of their papers we have counts for
4 papers · 1 filter
Hybrid gausslet/Gaussian basis sets
Yiheng Qiu, Steven R. White
We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spaci…
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
Ryan J. McCarty, Dennis Perchak, Ryan Pederson +4
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calcu…
Projected Coupled Cluster Theory: Optimization of cluster amplitudes in the presence of symmetry projection
Yiheng Qiu, Thomas M. Henderson, Jinmo Zhao +1
Methods which aim at universal applicability must be able to describe both weak and strong electronic correlation with equal facility. Such methods are in short supply. The combina…
Projected Coupled Cluster Theory
Yiheng Qiu, Thomas M. Henderson, Jinmo Zhao +1
Coupled cluster theory is the method of choice for weakly correlated systems. But in the strongly correlated regime, it faces a symmetry dilemma, where it either completely fails t…