Additive atomic approximation for relativistic effects: A two-component Hamiltonian for molecular electronic structure calculations
Year: 2019
Type: article
Abstract: An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian. Starting from the well-known zeroth-order regular approximation, further steps are taken to get rid of its nonlinearity in the potential, ending up with a simple formulation with easily computable integrals that can seamlessly work with any traditional electronic structure method. Molecular tests show a good accuracy of this approximation.
Source: The Journal of Chemical Physics
DOI: 10.1063/1.5082231
Author: Dimitri N. Laikov
Institution: Lomonosov Moscow State University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2901794677