366 citations · 700 across the 16 of their papers we have counts for
3 papers · 1 filter
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…