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