Time-dependent density-functional theory for modeling solid-state fluorescence emission of organic multicomponent crystals

Research output: Contribution to journalArticlepeer-review


  • Mihails Arhangelskis
  • Dominik B. Jochym
  • Leonardo Bernasconi
  • Tomislav Friščić
  • William Jones

Colleges, School and Institutes

External organisations

  • University of Cambridge
  • McGill University


We describe the approach for modeling solid-state fluorescence spectra of organic crystalline materials, using the recent implementation of time-dependent density-functional theory within the plane-wave/pseudopotential code CASTEP. The method accuracy is evaluated on a series of organic cocrystals displaying a range of emission wavelengths. In all cases the calculated spectra are in good to excellent agreement with experiment. The ability to precisely model the emission spectra offers novel insight into the role of intermolecular interactions and crystal packing on solid-state luminescence of organic chromophores, allowing the possibility of in silico design of organic luminescent materials. 


Original languageEnglish
Pages (from-to)7514-7521
Number of pages8
JournalThe Journal of Physical Chemistry A
Issue number37
Early online date30 Aug 2018
Publication statusPublished - 20 Sep 2018

ASJC Scopus subject areas