Time-resolved exciton wave functions from time-dependent density-functional theory
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can be obtained from TDDFT via the Kohn-Sham transition density...
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| creator | Williams, Jared R Tancogne-Dejean, Nicolas Ullrich, Carsten A |
| description | Time-dependent density-functional theory (TDDFT) is a computationally
efficient first-principles approach for calculating optical spectra in
insulators and semiconductors, including excitonic effects. We show how exciton
wave functions can be obtained from TDDFT via the Kohn-Sham transition density
matrix, both in the frequency-dependent linear-response regime and in real-time
propagation. The method is illustrated using one-dimensional model solids. In
particular, we show that our approach provides insight into the formation and
dissociation of excitons in real time. This opens the door to time-resolved
studies of exciton dynamics in materials by means of real-time TDDFT. |
| doi_str_mv | 10.48550/arxiv.2012.13815 |
| format | Article |
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efficient first-principles approach for calculating optical spectra in
insulators and semiconductors, including excitonic effects. We show how exciton
wave functions can be obtained from TDDFT via the Kohn-Sham transition density
matrix, both in the frequency-dependent linear-response regime and in real-time
propagation. The method is illustrated using one-dimensional model solids. In
particular, we show that our approach provides insight into the formation and
dissociation of excitons in real time. This opens the door to time-resolved
studies of exciton dynamics in materials by means of real-time TDDFT.</description><identifier>DOI: 10.48550/arxiv.2012.13815</identifier><language>eng</language><subject>Physics - Chemical Physics ; Physics - Materials Science</subject><creationdate>2020-12</creationdate><rights>http://arxiv.org/licenses/nonexclusive-distrib/1.0</rights><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>228,230,780,885</link.rule.ids><linktorsrc>$$Uhttps://arxiv.org/abs/2012.13815$$EView_record_in_Cornell_University$$FView_record_in_$$GCornell_University$$Hfree_for_read</linktorsrc><backlink>$$Uhttps://doi.org/10.48550/arXiv.2012.13815$$DView paper in arXiv$$Hfree_for_read</backlink></links><search><creatorcontrib>Williams, Jared R</creatorcontrib><creatorcontrib>Tancogne-Dejean, Nicolas</creatorcontrib><creatorcontrib>Ullrich, Carsten A</creatorcontrib><title>Time-resolved exciton wave functions from time-dependent density-functional theory</title><description>Time-dependent density-functional theory (TDDFT) is a computationally
efficient first-principles approach for calculating optical spectra in
insulators and semiconductors, including excitonic effects. We show how exciton
wave functions can be obtained from TDDFT via the Kohn-Sham transition density
matrix, both in the frequency-dependent linear-response regime and in real-time
propagation. The method is illustrated using one-dimensional model solids. In
particular, we show that our approach provides insight into the formation and
dissociation of excitons in real time. This opens the door to time-resolved
studies of exciton dynamics in materials by means of real-time TDDFT.</description><subject>Physics - Chemical Physics</subject><subject>Physics - Materials Science</subject><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>GOX</sourceid><recordid>eNo1j8tKxDAYhbNxIaMP4Mq8QGpuf02XMniDAWHovuTyFwNtM6SxTt_emVE355zFx4GPkDvBK20A-IPNx7hUkgtZCWUEXJN9G0dkGec0LBgoHn0saaLfdkHaf02-xDTNtM9ppOVMBjzgFHAq9BRzLCv7p-xAyyemvN6Qq94OM97-9Ya0L8_t9o3tPl7ft087ZutHYNbWUukmCBm8dDyAD77n2kldg-eNrqUBJ8JpaWs4gDGNCOggKLBOC6825P739iLVHXIcbV67s1x3kVM_wulLSw</recordid><startdate>20201226</startdate><enddate>20201226</enddate><creator>Williams, Jared R</creator><creator>Tancogne-Dejean, Nicolas</creator><creator>Ullrich, Carsten A</creator><scope>GOX</scope></search><sort><creationdate>20201226</creationdate><title>Time-resolved exciton wave functions from time-dependent density-functional theory</title><author>Williams, Jared R ; Tancogne-Dejean, Nicolas ; Ullrich, Carsten A</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a675-aa62349d12dc2b0d5cdcf04b2465c0946285b1d0944a80558891deb5d35ab41c3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Physics - Chemical Physics</topic><topic>Physics - Materials Science</topic><toplevel>online_resources</toplevel><creatorcontrib>Williams, Jared R</creatorcontrib><creatorcontrib>Tancogne-Dejean, Nicolas</creatorcontrib><creatorcontrib>Ullrich, Carsten A</creatorcontrib><collection>arXiv.org</collection></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Williams, Jared R</au><au>Tancogne-Dejean, Nicolas</au><au>Ullrich, Carsten A</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Time-resolved exciton wave functions from time-dependent density-functional theory</atitle><date>2020-12-26</date><risdate>2020</risdate><abstract>Time-dependent density-functional theory (TDDFT) is a computationally
efficient first-principles approach for calculating optical spectra in
insulators and semiconductors, including excitonic effects. We show how exciton
wave functions can be obtained from TDDFT via the Kohn-Sham transition density
matrix, both in the frequency-dependent linear-response regime and in real-time
propagation. The method is illustrated using one-dimensional model solids. In
particular, we show that our approach provides insight into the formation and
dissociation of excitons in real time. This opens the door to time-resolved
studies of exciton dynamics in materials by means of real-time TDDFT.</abstract><doi>10.48550/arxiv.2012.13815</doi><oa>free_for_read</oa></addata></record> |
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| title | Time-resolved exciton wave functions from time-dependent density-functional theory |
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