Singlet - triplet gaps in polymers from range-separated time dependent density functional theory - University of Regensburg Publication Server

URN to cite this document:: urn:nbn:de:bvb:355-epub-265870
DOI to cite this document:: 10.5283/epub.26587

Kociper, Birgit

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Date of publication of this fulltext: 21 Dec 2012 10:23

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Item type:	Thesis of the University of Regensburg (Masters)
Date:	22 December 2012
Referee:	Prof. Dr. Thomas Niehaus
Date of exam:	2012
Institutions:	Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus
Keywords:	Long range corrected exchange-correlation functionals, polymers, TDDFT, singlet-triplet gap tuning, triphenylene, triplet state localization, phosphorescence
Dewey Decimal Classification:	500 Science > 530 Physics
Status:	Published
Refereed:	Yes, this version has been refereed
Created at the University of Regensburg:	Yes
Item ID:	26587

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Abstract (English)

The target of the master thesis is to reproduce the experimental results of the singlet-triplet gap tuning of triphenylene based polymers. After introducing the theoretical basics of time dependent density functional theory (TDDFT) and different exchange correlation (XC) functionals, the specific methods and challenges are discussed. By means of standard and long-range corrected (LRC) TDDFT ...

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Singlet - triplet gaps in polymers from range-separated time dependent density functional theory

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