DePrince Lab

Research

Relativistic coupled-cluster theory

Many problems in chemistry require the consideration of either spin-free or spin-dependent relativistic effects, including, heavy element chemistry, spin-forbidden processes, core-level spectroscopy, etc. A variety of approaches for including spin-dependent relativistic effects in quantum chemical calculations have been put forward, from perturbative corrections to non-relativistic wave functions to the full solution of the four-component Dirac equation. Our group develops relativistic coupled-cluster (CC) methods within the exact two component (X2C) formalism, which allows for the self-consistent treatment of spin-free and spin-orbit coupling effects within the framework of a two-component calculation.

You an read about our efforts to develop and apply X2C-CC methods here:

S. H. Yuwono, R. R. Li, T. Zhang, K. A. Surjuse, E. F. Valeev, X. Li, and A. E. DePrince III, J. Phys. Chem. A 128, 6521-6539 (2024).
Relativistic coupled cluster with completely renormalized and perturbative triples corrections

T. Zhang, S. Banerjee, L. N. Koulias, E. F. Valeev, A. E. DePrince III, and X. Li, J. Phys. Chem. A 128, 3408-3418 (2024)
Dirac-Coulomb-Breit molecular mean-field exact-two-component relativistic equation-of-motion coupled-cluster

L. N. Koulias, D. B. Williams-Young, D. R. Nascimento, A. E. DePrince III, and X. Li, J. Chem. Theory Comput. 15, 6617-6624 (2019).
Relativistic real-time time-dependent equation-of-motion coupled-cluster