Dipayan Datta

Breaking bonds on graphical processing units: Scalable implementations of the density-fitted CR-CC(2,3) and ΛCCSD(T) approaches

Efficient scalable implementations are presented for two single-reference coupled-cluster (CC) methods with non-iterative corrections for triple excitations, which accurately describe single bond dissociations in molecules in contrast to the standard CCSD(T) approach. These metho...