2021/02/20 by Julien Toulouse, Toulouse, Julien · 1 citation
Physics and Astronomy · #Atomic and Molecular Physics #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Mechanics and Non-Hermitian Physics #Quantum Physics (quant-ph) #Quantum and Classical Electrodynamics #physics.chem-ph #quant-ph
paper · pdf · doi:10.48550/arxiv.2102.10465
version 2, with a few improvements, to appear in SciPost Chemistry
openalex publication_date 2021/02/20 · arxiv created 2021/04/29 · arxiv updated 2021/05/03 · openalex created_date 2021/05/24 · openalex updated_date 2026/07/28
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the effects of vacuum polarization through the creation of electron-positron pairs but does not include explicitly the photon degrees of freedom. It is thus a more tractable alternative to full QED for atomic and molecular calculations. Using the constrained-search formalism, a Kohn-Sham scheme is formulated in a quite similar way to non-relativistic density-functional theory, and some exact properties of the involved density functionals are studied, namely charge-conjugation symmetry and uniform coordinate scaling. The usual no-pair Kohn-Sham scheme is obtained as a well-defined approximation to this relativistic density-functional theory.