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

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Kociper, Birgit
Date of publication of this fulltext: 21 Dec 2012 10:23

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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