Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations
Chemical Physics
2019-02-13 v1
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.
Cite
@article{arxiv.1811.08123,
title = {Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations},
author = {Dimitri N. Laikov},
journal= {arXiv preprint arXiv:1811.08123},
year = {2019}
}
Comments
To be published in a Journal