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Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives
Janus Juul Eriksen
It is demonstrated how the non-proprietary OpenACC standard of compiler directives may be used to compactly and efficiently accelerate the rate-determining steps of two of the most…
Convergence of coupled cluster perturbation theory
Janus Juul Eriksen, Kasper Kristensen, Devin A. Matthews +2
The convergence of a recently proposed coupled cluster (CC) family of perturbation series [Eriksen, J. J. et al., J. Chem. Phys. 140, 064108 (2014)], in which the energetic differe…
A view on coupled cluster perturbation theory using a bivariational Lagrangian formulation
Kasper Kristensen, Janus Juul Eriksen, Devin A. Matthews +2
We consider two distinct coupled cluster (CC) perturbation series that both expand the difference between the energies of the CCSD (CC with single and double excitations) and CCSDT…
Assessment of the accuracy of coupled cluster perturbation theory for open-shell systems. II. Quadruples expansions
Janus J. Eriksen, Devin A. Matthews, Poul Jørgensen +1
We extend our assessment of the potential of perturbative coupled cluster (CC) expansions for a test set of open-shell atoms and organic radicals to the description of quadruple ex…