#6115. Relativistic coupled-cluster and equation-of-motion coupled-cluster methods

September 2026publication date
Proposal available till 10-05-2025
4 total number of authors per manuscript0 $

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Journal’s subject area:
Computer Science Applications;
Physical and Theoretical Chemistry;
Computational Mathematics;
Biochemistry;
Materials Chemistry;
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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.
Keywords:
coupled cluster theory; coupled-cluster method; electronic structure theory; equation of motion coupled cluster methods; exact two-component theory; relativistic effects; relativistic quantum chemistry; spin-orbit coupling

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