Exploring Locality in Molecular Dirac-Coulomb-Breit Calculations: A Perspective
The Dirac-Coulomb-Breit (DCB) operator is widely recognized for its ability to accurately
capture relativistic effects and spin-physics in molecular calculations. However, due to its …
capture relativistic effects and spin-physics in molecular calculations. However, due to its …
Improving One-Electron Exact-Two-Component Relativistic Methods with the Dirac–Coulomb–Breit-Parameterized Effective Spin–Orbit Coupling
In photochemical processes, spin–orbit coupling plays a crucial role in determining the
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
outcome of the reaction. However, the exact treatment of the Dirac–Coulomb–Breit two …
Relativistic linear response in quantum-electrodynamical density functional theory
We present the theoretical derivation and numerical implementation of the linear response
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …
equations for relativistic quantum electrodynamical density functional theory (QEDFT). In …
Relativistic resolution-of-the-identity with Cholesky integral decomposition
In this study, we present an efficient integral decomposition approach called the restricted-
kinetic-balance resolution-of-the-identity (RKB-RI) algorithm, which utilizes a tunable RI …
kinetic-balance resolution-of-the-identity (RKB-RI) algorithm, which utilizes a tunable RI …
State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements
We present several schemes based on the spin-separation of the Dirac–Coulomb–Breit
Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within …
Hamiltonian for the perturbative treatment of relativistic four-component Hamiltonians within …
Dirac–Coulomb–Breit Molecular Mean-Field Exact-Two-Component Relativistic Equation-of-Motion Coupled-Cluster Theory
We present a relativistic equation-of-motion coupled-cluster with single and double
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …
excitation formalism within the exact two-component framework (X2C-EOM-CCSD), where …
Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF
The modeling of spin–orbit coupling (SOC) remains a challenge in computational chemistry
due to the high computational cost. With the rising popularity of spin-driven processes and f …
due to the high computational cost. With the rising popularity of spin-driven processes and f …
Nuclear structure and Breit interaction effects in relativistic molecular electronic structure calculations
We examine the effects of nuclear structure and the self-consistent treatment of the Breit
interaction on the calculation of properties associated with PT-odd interactions in TlF. We …
interaction on the calculation of properties associated with PT-odd interactions in TlF. We …
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 …
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
A new computational framework for spinor-based relativistic exact two-component (X2C)
calculations is developed using contracted basis sets with a spin-orbit contraction scheme …
calculations is developed using contracted basis sets with a spin-orbit contraction scheme …