Efficient Implementation of Equation-of-Motion Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation: An Enhanced Algorithm for the Particle–Particle Ladder Term
Aslı Ünal, Uğur Bozkaya
Abstract
molecule. Our results indicate that our DF-EOM-CCSD implementation is 1.7 and 1.4 times more efficient compared with RI-EOM-CCSD for average computational cost per EOM-CCSD iteration. Moreover, our results show that the new hybrid DF/CD approach improves upon the DF algorithm, especially for large molecular systems. Overall, we conclude that the new hybrid DF/CD PPL algorithm is very promising for large-sized chemical systems.
Topics & Concepts
Cholesky decompositionCoupled clusterBasis setDensity functional theoryChemistryPhysicsComputational chemistryQuantum mechanicsMoleculeEigenvalues and eigenvectorsAdvanced Chemical Physics StudiesAtmospheric Ozone and ClimateSpectroscopy and Quantum Chemical Studies