SciPost Submission Page
Relativistic density-functional theory based on effective quantum electrodynamics
by Julien Toulouse
Submission summary
| Authors (as registered SciPost users): | Julien Toulouse |
| Submission information | |
|---|---|
| Preprint Link: | scipost_202102_00027v2 (pdf) |
| Date accepted: | May 6, 2021 |
| Date submitted: | April 29, 2021, 9:38 p.m. |
| Submitted by: | Julien Toulouse |
| Submitted to: | SciPost Chemistry |
| Ontological classification | |
|---|---|
| Academic field: | Chemistry |
| Specialties: |
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| Approach: | Theoretical |
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.
Author comments upon resubmission
I thank both referees for the reports and suggestions. I have revised the manuscript accordingly.
I hope that the revised manuscript is suitable for publication in SciPost Chemistry.
Sincerely,
Julien Toulouse
List of changes
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The fact that the present theory is not Lorentz invariant has been added in Section 2.2.
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The explanation for using the opposite charge density has been added in Section 2.2.
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This explanation for why we consider only an external scalar potential has been added in Section 2.2.
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Some information about the Hartree-exchange-correlation potential has been added in Section 3.1 and 3.2.
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A discussion about the use of the absolute value of the charge density in the LDA functional has been added in Section 3.5.
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The fact that a practical implementation would require the development of regularization/renormalization procedures has been added in the Conclusions.
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Some language inconsistencies and typos have been corrected.
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In addition, a few very minor improvements have been done in various places of the manuscript.
Published as SciPost Chem. 1, 002 (2021)