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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...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2019
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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. |
format | Online Article Text |
id | pubmed-6648272 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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