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Local Density Approximation for the Short-Range Exchange Free Energy Functional

[Image: see text] Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR excha...

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Autores principales: Xuan, Fengyuan, Chai, Jeng-Da, Su, Haibin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648272/
https://www.ncbi.nlm.nih.gov/pubmed/31459859
http://dx.doi.org/10.1021/acsomega.9b00303
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author Xuan, Fengyuan
Chai, Jeng-Da
Su, Haibin
author_facet Xuan, Fengyuan
Chai, Jeng-Da
Su, Haibin
author_sort Xuan, Fengyuan
collection PubMed
description [Image: see text] Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR exchange free energy per particle of the UEG as a function of the uniform electron density, temperature, and range-separation parameter. This parametrization constitutes the local density approximation for the SR exchange free energy functional, which can be the first step toward finding generally accurate range-separated hybrid functionals in both finite-temperature density functional theory and thermally assisted-occupation density functional theory.
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spelling pubmed-66482722019-08-27 Local Density Approximation for the Short-Range Exchange Free Energy Functional Xuan, Fengyuan Chai, Jeng-Da Su, Haibin ACS Omega [Image: see text] Analytical expressions for the exchange free energy per particle of the uniform electron gas (UEG) associated with the short-range (SR) interelectronic interaction at the low- and high-temperature limits are examined, yielding an accurate analytical parametrization for the SR exchange free energy per particle of the UEG as a function of the uniform electron density, temperature, and range-separation parameter. This parametrization constitutes the local density approximation for the SR exchange free energy functional, which can be the first step toward finding generally accurate range-separated hybrid functionals in both finite-temperature density functional theory and thermally assisted-occupation density functional theory. American Chemical Society 2019-04-26 /pmc/articles/PMC6648272/ /pubmed/31459859 http://dx.doi.org/10.1021/acsomega.9b00303 Text en Copyright © 2019 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Xuan, Fengyuan
Chai, Jeng-Da
Su, Haibin
Local Density Approximation for the Short-Range Exchange Free Energy Functional
title Local Density Approximation for the Short-Range Exchange Free Energy Functional
title_full Local Density Approximation for the Short-Range Exchange Free Energy Functional
title_fullStr Local Density Approximation for the Short-Range Exchange Free Energy Functional
title_full_unstemmed Local Density Approximation for the Short-Range Exchange Free Energy Functional
title_short Local Density Approximation for the Short-Range Exchange Free Energy Functional
title_sort local density approximation for the short-range exchange free energy functional
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6648272/
https://www.ncbi.nlm.nih.gov/pubmed/31459859
http://dx.doi.org/10.1021/acsomega.9b00303
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