A first implementation of analytic gradients for spinor-based relativistic equation-of-motion
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …

Benchmark spinor-based relativistic coupled-cluster calculations for the ionization energies
of the uranium atom, the uranium monoxide molecule (UO), and the uranium dioxide …

A Cholesky decomposition (CD)-based implementation of relativistic two-component
coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two …

We have implemented noniterative triples corrections to the energy from coupled-cluster
with single and double excitations (CCSD) within the 1-electron exact two-component …

A relativistic coupled-cluster study of the low-lying electronic states in the radium
monohydroxide molecule (RaOH), a radioactive polyatomic molecule of interest to laser …

Relativistic exact two-component coupled-cluster calculations of molecular sensitivity factors
for nuclear Schiff moments (NSMs) are reported. We focus on molecules containing heavy …

We discuss the theory and computational challenges of the relativistic coupled-cluster
methods. Example calculations of heavy-atom-containing molecules are then presented to …

Relativistic effect becomes more important as one goes down the periodic table. While the
scalar relativistic effect induced by mass-velocity relationship can be seamlessly …

The dissertation is focused on development of relativistic coupled-cluster (CC) techniques
aiming to accurately calculate x-ray photoelectron and absorption spectroscopy. The …

This dissertation focuses on the development of relativistic electronic structure methods and
their application to molecular systems containing heavy elements. I have developed the …