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 …

Electronic structure calculations of many‐electron systems should in principle treat
relativistic, correlation, and quantum electrodynamics (QED) effects simultaneously to a high …

It has recently been shown that the SOiCI approach [Zhang, N.; J. Phys.: Condens. Matter
2022, 34, 224007], in conjunction with the spin-separated exact two-component relativistic …

We present a formulation and implementation of the calculation of (orbital-unrelaxed)
expectation values at the 4-component relativistic coupled cluster level with spin-orbit …

In this work we demonstrate that the heat bath configuration interaction (HCI) and its
semistochastic extension can be used to treat relativistic effects and electron correlation on …

The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems
from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with …

The spin-separated exact two-component (X2C) relativistic Hamiltonian [sf-X2C+ so-DKHn,
J. Chem. Phys., 2012, 137, 154114] is combined with the equation-of-motion coupled-cluster …

Excitation energies of closed-shell systems based on the equation-of-motion (EOM) coupled-
cluster theory at the singles and doubles (CCSD) level with spin–orbit coupling (SOC) …

The implementation of gradients of two-component density functional (DFT) and hybrid-DFT
energies is presented as well as several improvements with respect to our previous version …

In parallel to the unified construction of relativistic Hamiltonians based solely on physical
arguments (J. Chem. Phys. 2024, 160, 084111), a unified implementation of relativistic wave …