SciPost logo

SciPost Submission Page

Relativistic reduced density matrix functional theory.

by M. Rodríguez-Mayorga, K.J.H. Giesbertz, and L. Visscher

This Submission thread is now published as

Submission summary

As Contributors: Klaas Giesbertz · Mauricio Rodríguez-Mayorga · Lucas Visscher
Preprint link: scipost_202202_00021v2
Date accepted: 2022-05-10
Date submitted: 2022-04-25 20:11
Submitted by: Rodríguez-Mayorga, Mauricio
Submitted to: SciPost Chemistry
Academic field: Chemistry
Specialties:
  • Theoretical and Computational Chemistry
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

Anonymous Report 3 on 2022-5-4 (Invited Report)

Report

The authors have well addressed all issues raised in my previous report.

  • validity: -
  • significance: -
  • originality: -
  • clarity: -
  • formatting: -
  • grammar: -

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

  • validity: -
  • significance: -
  • originality: -
  • clarity: -
  • formatting: -
  • grammar: -

Anonymous Report 1 on 2022-4-29 (Invited Report)

Report

The authors have addressed all the points I had raised and changed the manuscript accordingly when necessary. As far as I am concerned, the manuscript can be accepted for publication.

  • validity: -
  • significance: -
  • originality: -
  • clarity: -
  • formatting: -
  • grammar: -

Login to report or comment