DFT 101 and Applications to π-Conjugated Systems

Thomas Körzdörfer, Jean Luc Brédas

Research output: Chapter in Book/Report/Conference proceedingChapter


Density functional theory (DFT) today is the most commonly used electronic-structure method in physics and chemistry. This chapter introduces the basic concepts of DFT and its time-dependent extension (TDDFT), highlights its prominent successes and limitations, and shows how it can be used to model the electronic and optical properties of π-conjugated organic semiconductors.

Original languageEnglish (US)
Title of host publicationBasic Concepts
PublisherWorld Scientific Publishing Co. Pte Ltd
Number of pages34
ISBN (Electronic)9789814699235
ISBN (Print)9789814699228
StatePublished - Aug 1 2016
Externally publishedYes

ASJC Scopus subject areas

  • General Chemistry
  • General Computer Science


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