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Relativistic reduced density matrix functional theory.
by M. Rodríguez-Mayorga, K.J.H. Giesbertz, and L. Visscher
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Submission summary
| Authors (as registered SciPost users): | Klaas Giesbertz · Mauricio Rodríguez-Mayorga · Lucas Visscher |
| Submission information | |
|---|---|
| Preprint Link: | scipost_202202_00021v2 (pdf) |
| Date accepted: | 2022-05-10 |
| Date submitted: | 2022-04-25 20:11 |
| Submitted by: | Rodríguez-Mayorga, Mauricio |
| Submitted to: | SciPost Chemistry |
| Ontological classification | |
|---|---|
| Academic field: | Chemistry |
| Specialties: |
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| Approaches: | Theoretical, Computational |
Abstract
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quantity is the first-order reduced density matrix (1-RDM). In this work, we first introduce the theoretical foundations to extend the applicability of this theory to the relativistic domain. Then, using the so-called no-pair (np) approximation, we arrive at an approximate treatment of the relativistic effects by focusing on electronic wavefunctions and neglecting explicit contributions from positrons. Within the np approximation the theory becomes similar to the nonrelativistic case, with as unknown only the functional that describes the electron-electron interactions in terms of the 1-RDM. This requires the construction of functional approximations, and we therefore also present the relativistic versions of some common RDMFT approximations that are used in the nonrelativistic context and discuss their properties.
Published as SciPost Chem. 1, 004 (2022)
Reports on this Submission
Report 2 by Julien Toulouse on 2022-5-1 (Invited Report)
Report
The authors have appropriately addressed the points raised by the referees. I recommend publication.
I just have two minor comments below.
Requested changes
- In Eq. (1), there is still a "\alpha_r"
- First line after Eq. (21), there is still a tilde on top of the creation Dirac field operator