366 citations · 700 across the 16 of their papers we have counts for
17 papers
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…
A CPD-enabled low-scaling environment solver in a coupled cluster based static quantum embedding theory
Karl Pierce, Muhammad Talha Aziz, Avijit Shee +1
We incorporate a canonical polyadic decomposition (CPD) based low-level solver as a means to accelerate the environment-level solver for the recently developed MPCC embedding frame…
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…
Performance of wave function and Green's functions based methods for non equilibrium many-body dynamics
Cian C. Reeves, Gaurav Harsha, Avijit Shee +5
Theoretical descriptions of non equilibrium dynamics of quantum many-body systems essentially employ either (i) explicit treatments, relying on truncation of the expansion of the m…
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…