Cholesky Decomposition-Based Implementation of Relativistic Two-Component Coupled-Cluster Methods for Medium-Sized Molecules
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 …
coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two …
Unified construction of relativistic Hamiltonians
W Liu - The Journal of Chemical Physics, 2024 - pubs.aip.org
It is shown that the four-component (4C), quasi-four-component (Q4C), and exact two-
component (X2C) relativistic Hartree–Fock equations can be implemented in a unified …
component (X2C) relativistic Hartree–Fock equations can be implemented in a unified …