Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations

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.

arXiv commentTo be published in a Journal

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Cited by in corpus (3)

• Atomic basis functions for molecular electronic structure calculations
• Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations
• Atomic effective potentials for starting molecular electronic structure calculations