Strong correlation in Kohn-Sham density functional theory

We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, t...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2012-11
Main Authors: Malet, Francesc, Gori-Giorgi, Paola
Format: Article
Language:English
Subjects:
Correlation
Density functional theory
Flux density
System effectiveness
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page
container_issue
container_start_page
container_title arXiv.org
container_volume
creator Malet, Francesc
Gori-Giorgi, Paola
description We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.
doi_str_mv 10.48550/arxiv.1207.2775
format article
fullrecord <record><control><sourceid>proquest</sourceid><recordid>TN_cdi_proquest_journals_2086617184</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2086617184</sourcerecordid><originalsourceid>FETCH-LOGICAL-a514-15c11b723b836294d05f642052b6bdc9a2acfcaac5e934a4dfce4a7aa2e916383</originalsourceid><addsrcrecordid>eNotjs1LwzAcQIMgbMzdPQY8tya_fB9l-IUDD9t9_Jqma0dNNGnF_fcqenqHB49HyDVntbRKsVvMX8NnzYGZGoxRF2QJQvDKSoAFWZdyYoyBNqCUWBK3m3KKR-pTzmHEaUiRDpG-pD5Wux7faBtiGaYz7ebofy2OdOpDyucrctnhWML6nyuyf7jfb56q7evj8-ZuW6HisuLKc94YEI0VGpxsmeq0BKag0U3rHQL6ziN6FZyQKNvOB4kGEYLjWlixIjd_2fecPuZQpsMpzflnoxyAWa254VaKbxGRSKM</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2086617184</pqid></control><display><type>article</type><title>Strong correlation in Kohn-Sham density functional theory</title><source>Publicly Available Content (ProQuest)</source><creator>Malet, Francesc ; Gori-Giorgi, Paola</creator><creatorcontrib>Malet, Francesc ; Gori-Giorgi, Paola</creatorcontrib><description>We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.1207.2775</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Correlation ; Density functional theory ; Flux density ; System effectiveness</subject><ispartof>arXiv.org, 2012-11</ispartof><rights>2012. This work is published under http://arxiv.org/licenses/nonexclusive-distrib/1.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.proquest.com/docview/2086617184?pq-origsite=primo$$EHTML$$P50$$Gproquest$$Hfree_for_read</linktohtml><link.rule.ids>780,784,25753,27925,37012,44590</link.rule.ids></links><search><creatorcontrib>Malet, Francesc</creatorcontrib><creatorcontrib>Gori-Giorgi, Paola</creatorcontrib><title>Strong correlation in Kohn-Sham density functional theory</title><title>arXiv.org</title><description>We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.</description><subject>Correlation</subject><subject>Density functional theory</subject><subject>Flux density</subject><subject>System effectiveness</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><recordid>eNotjs1LwzAcQIMgbMzdPQY8tya_fB9l-IUDD9t9_Jqma0dNNGnF_fcqenqHB49HyDVntbRKsVvMX8NnzYGZGoxRF2QJQvDKSoAFWZdyYoyBNqCUWBK3m3KKR-pTzmHEaUiRDpG-pD5Wux7faBtiGaYz7ebofy2OdOpDyucrctnhWML6nyuyf7jfb56q7evj8-ZuW6HisuLKc94YEI0VGpxsmeq0BKag0U3rHQL6ziN6FZyQKNvOB4kGEYLjWlixIjd_2fecPuZQpsMpzflnoxyAWa254VaKbxGRSKM</recordid><startdate>20121113</startdate><enddate>20121113</enddate><creator>Malet, Francesc</creator><creator>Gori-Giorgi, Paola</creator><general>Cornell University Library, arXiv.org</general><scope>8FE</scope><scope>8FG</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>CCPQU</scope><scope>DWQXO</scope><scope>HCIFZ</scope><scope>L6V</scope><scope>M7S</scope><scope>PIMPY</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>PRINS</scope><scope>PTHSS</scope></search><sort><creationdate>20121113</creationdate><title>Strong correlation in Kohn-Sham density functional theory</title><author>Malet, Francesc ; Gori-Giorgi, Paola</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a514-15c11b723b836294d05f642052b6bdc9a2acfcaac5e934a4dfce4a7aa2e916383</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Correlation</topic><topic>Density functional theory</topic><topic>Flux density</topic><topic>System effectiveness</topic><toplevel>online_resources</toplevel><creatorcontrib>Malet, Francesc</creatorcontrib><creatorcontrib>Gori-Giorgi, Paola</creatorcontrib><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Materials Science &amp; Engineering Collection</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central</collection><collection>ProQuest Central Essentials</collection><collection>AUTh Library subscriptions: ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central</collection><collection>SciTech Premium Collection (Proquest) (PQ_SDU_P3)</collection><collection>ProQuest Engineering Collection</collection><collection>Engineering Database</collection><collection>Publicly Available Content (ProQuest)</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>Engineering Collection</collection><jtitle>arXiv.org</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Malet, Francesc</au><au>Gori-Giorgi, Paola</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Strong correlation in Kohn-Sham density functional theory</atitle><jtitle>arXiv.org</jtitle><date>2012-11-13</date><risdate>2012</risdate><eissn>2331-8422</eissn><abstract>We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density functional whose functional derivative can be easily constructed, thus transforming exactly, in a physically transparent way, an important part of the electron-electron interaction into an effective local one-body potential. We test our approach on quasi-one-dimensional systems, showing that it captures essential features of strong correlation that restricted Kohn-Sham calculations using the currently available approximations cannot describe.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.1207.2775</doi><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier EISSN: 2331-8422
ispartof arXiv.org, 2012-11
issn 2331-8422
language eng
recordid cdi_proquest_journals_2086617184
source Publicly Available Content (ProQuest)
subjects Correlation
Density functional theory
Flux density
System effectiveness
title Strong correlation in Kohn-Sham density functional theory
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-07T22%3A39%3A10IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Strong%20correlation%20in%20Kohn-Sham%20density%20functional%20theory&rft.jtitle=arXiv.org&rft.au=Malet,%20Francesc&rft.date=2012-11-13&rft.eissn=2331-8422&rft_id=info:doi/10.48550/arxiv.1207.2775&rft_dat=%3Cproquest%3E2086617184%3C/proquest%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a514-15c11b723b836294d05f642052b6bdc9a2acfcaac5e934a4dfce4a7aa2e916383%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2086617184&rft_id=info:pmid/&rfr_iscdi=true