Related Experiment Video
Updated: May 23, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component
Kjell Janke1, Andrés Emilio Wedenig1, Peter Schwerdtfeger2,3
1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
Abstract:
Vacuum polarization (VP) and electron self-energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the Uehling potential is considered, and for SE, the effective potentials proposed by Flambaum and Ginges as well as the one proposed by Pyykkö and Zhao. QED contributions to ionization energies of various atoms and group 2 monofluorides, group 1 and 11 valence orbital energies, 2P1/2 ← 2S1/2 and 2P3/2 ← 2S1/2 transition energies of Li-, Na-, and Cu-like ions of nuclear charge Z = 10, 20, …, 90 as well as Π1/2 ← Σ1/2 and Π3/2 ← Σ1/2 transition energies of BaF and RaF are presented. Furthermore, perturbative and self-consistent treatments of QED corrections are compared for Kohn-Sham orbital energies of gold. It is demonstrated that QED corrections can be obtained in a two-component ZORA framework efficiently and in excellent agreement with corresponding four-component results.
Related Concept Videos
The Quantum-Mechanical Model of an Atom
π Electron Effects on Chemical Shift: Overview
The de Broglie Wavelength
Equilibrium Conditions for a Particle
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
The Pauli Exclusion Principle
Coulomb's Law and The Principle of Superposition
The Principle of Superposition answers the question. Yes, Coulomb's Law applies to each pair of charges, and the net force on each charge is the vector sum of...

