454 citations · 1.3k across the 18 of their papers we have counts for
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Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley +2
An improved algorithm to implement our previously proposed static quantum embedding method MPCC (J. Chem. Phys. 161, 164107 (2024)) is presented. It uses the density-fitting (DF) a…
Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory
Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley +2
We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To t…
Real-time propagation of adaptive sampling selected configuration interaction wave function
Avijit Shee, Zhen Huang, Martin Head-Gordon +1
We have developed a new time propagation method, time-dependent adaptive sampling configuration interaction (TD-ASCI), to describe the dynamics of a strongly correlated system. We…
A static quantum embedding scheme based on coupled cluster theory
Avijit Shee, Fabian M. Faulstich, Birgitta Whaley +2
We develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To r…
Comparing self-consistent GW and vertex corrected G0W0 (G0W0Γ) accuracy for molecular ionization potentials
Ming Wen, Vibin Abraham, Gaurav Harsha +3
We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0Γ). These approaches are tested on benchmark data sets coveri…