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The Journal of Chemical Physics
Article . 2021 . Peer-reviewed
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The Journal of Chemical Physics
Article
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Article . 2021
Data sources: ROBIS
https://dx.doi.org/10.48550/ar...
Article . 2021
License: arXiv Non-Exclusive Distribution
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The relevance of electronic perturbations in the warm dense electron gas

Authors: Moldabekov, Z.; Dornheim, T.; Böhme, M.; Vorberger, J.; Cangi, A.;

The relevance of electronic perturbations in the warm dense electron gas

Abstract

Warm dense matter (WDM) has emerged as one of the frontiers of both experimental physics and theoretical physics and is a challenging traditional concept of plasma, atomic, and condensed-matter physics. While it has become common practice to model correlated electrons in WDM within the framework of Kohn–Sham density functional theory, quantitative benchmarks of exchange–correlation (XC) functionals under WDM conditions are yet incomplete. Here, we present the first assessment of common XC functionals against exact path-integral Monte Carlo calculations of the harmonically perturbed thermal electron gas. This system is directly related to the numerical modeling of x-ray scattering experiments on warm dense samples. Our assessment yields the parameter space where common XC functionals are applicable. More importantly, we pinpoint where the tested XC functionals fail when perturbations on the electronic structure are imposed. We indicate the lack of XC functionals that take into account the needs of WDM physics in terms of perturbed electronic structures.

Country
Germany
Keywords

Condensed Matter - Other Condensed Matter, Plasma Physics (physics.plasm-ph), warm dense matter, quantum monte-carlo, FOS: Physical sciences, exchange-correlation, density functional theory, Physics - Plasma Physics, electronic structures, Other Condensed Matter (cond-mat.other)

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    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).
    Top 10%
    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
    Top 1%
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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!
35
Top 10%
Top 10%
Top 1%
Green
hybrid