73 citations · 371 across the 23 of their papers we have counts for
4 papers · 1 filter
Efficient Implementation of the Random Phase Approximation with Domain-based Local Pair Natural Orbitals
Yu Hsuan Liang, Xing Zhang, Garnet Kin-Lic Chan +2
We present an efficient implementation of the random phase approximation (RPA) for molecular systems within the domain-based local pair natural orbital (DLPNO) framework. With opti…
Diabatic states of charge transfer with constrained charge equilibration
Sohang Kundu, Hong-Zhou Ye, Timothy C. Berkelbach
Charge transfer (CT) processes that are electronically non-adiabatic are ubiquitous in chemistry, biology, and materials science, but their theoretical description requires diabati…
Periodic Local Coupled-Cluster Theory for Insulators and Metals
Hong-Zhou Ye, Timothy C. Berkelbach
We describe the implementation details of periodic local coupled-cluster theory with single and double excitations (CCSD) and perturbative triple excitations [CCSD(T)] using local…
Performant Automatic Differentiation of Local Coupled Cluster Theories: Response Properties and Ab Initio Molecular Dynamics
Xing Zhang, Chenghan Li, Hong-Zhou Ye +2
In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNOCC) method within the automatic differentiation framework of the PySCFAD…