Powered by OpenAIRE graph
Found an issue? Give us feedback
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao https://doi.org/10.1...arrow_drop_down
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
https://doi.org/10.1103/physre...
Article . 2020 . Peer-reviewed
License: APS Licenses for Journal Article Re-use
Data sources: Crossref
image/svg+xml Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao Closed Access logo, derived from PLoS Open Access logo. This version with transparent background. http://commons.wikimedia.org/wiki/File:Closed_Access_logo_transparent.svg Jakob Voss, based on art designer at PLoS, modified by Wikipedia users Nina and Beao
versions View all 2 versions
addClaim

Adiabatic connection in spin-current density functional theory

Authors: Jacques K. Desmarais; Jean-Pierre Flament; Alessandro Erba;

Adiabatic connection in spin-current density functional theory

Abstract

The spin-current density functional theory (SCDFT), when formulated in a basis of Pauli spinors, provides a proper theoretical framework for the study of materials in an arbitrarily oriented external magnetic field and/or upon inclusion of spin-dependent relativistic effects, such as spin-orbit coupling. The SCDFT is formulated in terms of the particle-number density $n$, the Cartesian components of the magnetization ${m}_{x},$ ${m}_{y},$ and ${m}_{z}$, the orbital-current density $\mathbit{j}$, and the three spin-current densities ${\mathbit{J}}^{x},$ ${\mathbit{J}}^{y},$ and ${\mathbit{J}}^{z}$, where each of these density variables depends on specific blocks of the density matrix. Exchange-correlation (xc) functionals within the SCDFT should therefore depend on all of these eight fundamental density variables: ${F}_{xc}[n,{m}_{x},{m}_{y},{m}_{z},\mathbit{j},{\mathbit{J}}^{x},{\mathbit{J}}^{y},{\mathbit{J}}^{z}]$, which makes their parametrization a formidable task. Here, we formulate the adiabatic connection of the SCDFT for a treatment of exact Fock exchange in the theory. We show how the inclusion of a fraction of Fock exchange in standard functionals of the (spin) DFT (either in their collinear or noncollinear versions: ${F}_{xc}[n],$ ${F}_{xc}[n,{m}_{z}]$ and ${F}_{xc}[n,{m}_{x},{m}_{y},{m}_{z}]$) allows for the two-electron potential to depend on all those blocks of the density matrix that correspond to the eight density variables of the SCDFT, in a sensible and yet practical way. In particular, in the local-density and generalized-gradient approximations of the SCDFT, the treatment of the current densities solely from the Fock exchange term is formally justified by the short-range behavior of the exchange hole. We discuss that the adiabatic coupling strength parameter modulates the two-electron coupling of the orbital- and spin-current densities with the particle-number density and magnetization. Formal considerations are complemented by numerical tests on a periodic model system in the presence of spin-orbit coupling and in the absence of an external magnetic field.

Country
France
Keywords

[CHIM.MATE] Chemical Sciences/Material chemistry, [CHIM.POLY] Chemical Sciences/Polymers, [CHIM.THEO] Chemical Sciences/Theoretical and/or physical chemistry, Spin orbit coupling, [CHIM.ANAL] Chemical Sciences/Analytical chemistry, Current density, Quantum theory, Density functional theory, Magnetic field effects, Magnetization, Matrix algebra

  • BIP!
    Impact byBIP!
    selected citations
    These citations are derived from selected sources.
    This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    23
    popularity
    This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
    Top 10%
    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
    Average
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 10%
Powered by OpenAIRE graph
Found an issue? Give us feedback
selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
23
Top 10%
Average
Top 10%
Upload OA version
Are you the author of this publication? Upload your Open Access version to Zenodo!
It’s fast and easy, just two clicks!