Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation

Udo Benedikt; Karl-Heinz Böhm; Alexander A Auer

doi:10.1063/1.4833565

Tensor decomposition in post-Hartree-Fock methods. II. CCD implementation

J Chem Phys. 2013 Dec 14;139(22):224101. doi: 10.1063/1.4833565.

Authors

Udo Benedikt¹, Karl-Heinz Böhm¹, Alexander A Auer¹

Affiliation

¹ Max-Planck-Institute for Chemical Energy Conversion, Stiftstraße 34 - 36, D-45470 Mülheim an der Ruhr, Germany.

PMID: 24329050
DOI: 10.1063/1.4833565

Abstract

In a previous publication, we have discussed the usage of tensor decomposition in the canonical polyadic (CP) tensor format for electronic structure methods. There, we focused on two-electron integrals and second order Møller-Plesset perturbation theory (MP2). In this work, we discuss the CP format for Coupled Cluster (CC) theory and present a pilot implementation for the Coupled Cluster Doubles method. We discuss the iterative solution of the CC amplitude equations using tensors in CP representation and present a tensor contraction scheme that minimizes the effort necessary for the rank reductions during the iterations. Furthermore, several details concerning the reduction of complexity of the algorithm, convergence of the CC iterations, truncation errors, and the choice of threshold for chemical accuracy are discussed.