Relativistic coupled-cluster and equation-of-motion coupled-cluster methods

Abstract

The development of relativistic coupled-cluster (CC) and equation-of-motion coupled-cluster (EOM-CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM-CC calculations with non-perturbative treatments of spin-orbit coupling (SO-CC and EOM-CC) by partially recovering spin symmetry in the formulations. Example calculations of electronic ground state as well as valence-excited and core-excited states for molecules containing heavy elements are presented to demonstrate the applicability and usefulness of the SO-CC and EOM-CC methods. Future directions for the development of the SO-CC and EOM-CC methods are also discussed. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods.