Relativistic density-functional theory based on effective quantum electrodynamics

• URL: http://arxiv.org/abs/2102.10465v2
• Date: Thu, 29 Apr 2021 20:08:07 GMT
• Title: Relativistic density-functional theory based on effective quantum electrodynamics
• Authors: Julien Toulouse
• Abstract summary: A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian is developed. A Kohn-Sham scheme is formulated in a quite similar way to non-relativistic density-functional theory. The usual no-pair Kohn-Sham scheme is obtained as a well-defined approximation to this relativistic density-functional theory.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: 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.

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