Exact time-dependent density functional theory for impurity models

We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange correlation potential which is built up {insta...

Full description

Saved in:
Bibliographic Details
Published in:arXiv.org 2012-05
Main Authors: Schmitteckert, Peter, Dzierzawa, Michael, Schwab, Peter
Format: Article
Language:English
Subjects:
Density functional theory
Electric potential
Exchanging
Impurities
Time dependence
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 Schmitteckert, Peter
Dzierzawa, Michael
Schwab, Peter
description We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange correlation potential which is built up {instantly} after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.
doi_str_mv 10.48550/arxiv.1205.4854
format article
fullrecord <record><control><sourceid>proquest</sourceid><recordid>TN_cdi_proquest_journals_2076363440</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2076363440</sourcerecordid><originalsourceid>FETCH-LOGICAL-a510-279bf39ca0723c1d69b535c3d21ca5158bbc5c6b286754962599f1b195c84e1b3</originalsourceid><addsrcrecordid>eNotjsFLwzAYxYMgOObuHgueO5Pvy5c2Rx1TBwMvu48kTbGjbWaSyvzv7dDLe_B7j8dj7EHwtayJ-JOJl-57LYDTFcgbtgBEUdYS4I6tUjpxzkFVQIQL9rK9GJeL3A2-bPzZj40fczFL6vJP0U6jy10YTV_kTx_iTEIsuuE8xWs8hMb36Z7dtqZPfvXvS3Z43R427-X-4223ed6XhgQvodK2Re0MrwCdaJS2hOSwAeHmAtXWOnLKQq0qkloBad0KKzS5Wnphccke_2bPMXxNPuXjKUxxvpaOwCuFCqXk-As3xEtZ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2076363440</pqid></control><display><type>article</type><title>Exact time-dependent density functional theory for impurity models</title><source>Publicly Available Content (ProQuest)</source><creator>Schmitteckert, Peter ; Dzierzawa, Michael ; Schwab, Peter</creator><creatorcontrib>Schmitteckert, Peter ; Dzierzawa, Michael ; Schwab, Peter</creatorcontrib><description>We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange correlation potential which is built up {instantly} after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.</description><identifier>EISSN: 2331-8422</identifier><identifier>DOI: 10.48550/arxiv.1205.4854</identifier><language>eng</language><publisher>Ithaca: Cornell University Library, arXiv.org</publisher><subject>Density functional theory ; Electric potential ; Exchanging ; Impurities ; Time dependence</subject><ispartof>arXiv.org, 2012-05</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/2076363440?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>Schmitteckert, Peter</creatorcontrib><creatorcontrib>Dzierzawa, Michael</creatorcontrib><creatorcontrib>Schwab, Peter</creatorcontrib><title>Exact time-dependent density functional theory for impurity models</title><title>arXiv.org</title><description>We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange correlation potential which is built up {instantly} after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.</description><subject>Density functional theory</subject><subject>Electric potential</subject><subject>Exchanging</subject><subject>Impurities</subject><subject>Time dependence</subject><issn>2331-8422</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2012</creationdate><recordtype>article</recordtype><sourceid>PIMPY</sourceid><recordid>eNotjsFLwzAYxYMgOObuHgueO5Pvy5c2Rx1TBwMvu48kTbGjbWaSyvzv7dDLe_B7j8dj7EHwtayJ-JOJl-57LYDTFcgbtgBEUdYS4I6tUjpxzkFVQIQL9rK9GJeL3A2-bPzZj40fczFL6vJP0U6jy10YTV_kTx_iTEIsuuE8xWs8hMb36Z7dtqZPfvXvS3Z43R427-X-4223ed6XhgQvodK2Re0MrwCdaJS2hOSwAeHmAtXWOnLKQq0qkloBad0KKzS5Wnphccke_2bPMXxNPuXjKUxxvpaOwCuFCqXk-As3xEtZ</recordid><startdate>20120522</startdate><enddate>20120522</enddate><creator>Schmitteckert, Peter</creator><creator>Dzierzawa, Michael</creator><creator>Schwab, Peter</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>20120522</creationdate><title>Exact time-dependent density functional theory for impurity models</title><author>Schmitteckert, Peter ; Dzierzawa, Michael ; Schwab, Peter</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a510-279bf39ca0723c1d69b535c3d21ca5158bbc5c6b286754962599f1b195c84e1b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Density functional theory</topic><topic>Electric potential</topic><topic>Exchanging</topic><topic>Impurities</topic><topic>Time dependence</topic><toplevel>online_resources</toplevel><creatorcontrib>Schmitteckert, Peter</creatorcontrib><creatorcontrib>Dzierzawa, Michael</creatorcontrib><creatorcontrib>Schwab, Peter</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</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>Schmitteckert, Peter</au><au>Dzierzawa, Michael</au><au>Schwab, Peter</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Exact time-dependent density functional theory for impurity models</atitle><jtitle>arXiv.org</jtitle><date>2012-05-22</date><risdate>2012</risdate><eissn>2331-8422</eissn><abstract>We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely long-ranged exchange correlation potential which is built up {instantly} after switching on the voltage. Our result demonstrates the fundamental difficulties of transport calculations based on time-dependent density functional theory. While formally the approach works, important information can be missing in the ground-state functionals and may be hidden in the usually unknown non-equilibrium functionals.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.1205.4854</doi><oa>free_for_read</oa></addata></record>
fulltext fulltext
identifier EISSN: 2331-8422
ispartof arXiv.org, 2012-05
issn 2331-8422
language eng
recordid cdi_proquest_journals_2076363440
source Publicly Available Content (ProQuest)
subjects Density functional theory
Electric potential
Exchanging
Impurities
Time dependence
title Exact time-dependent density functional theory for impurity models
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-07T04%3A52%3A59IST&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=Exact%20time-dependent%20density%20functional%20theory%20for%20impurity%20models&rft.jtitle=arXiv.org&rft.au=Schmitteckert,%20Peter&rft.date=2012-05-22&rft.eissn=2331-8422&rft_id=info:doi/10.48550/arxiv.1205.4854&rft_dat=%3Cproquest%3E2076363440%3C/proquest%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a510-279bf39ca0723c1d69b535c3d21ca5158bbc5c6b286754962599f1b195c84e1b3%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2076363440&rft_id=info:pmid/&rfr_iscdi=true