DFT 101 and Applications to π-Conjugated Systems

Thomas Körzdörfer, Jean-Luc Bredas

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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 publicationThe WSPC Reference on Organic Electronics: Organic Semiconductors
PublisherWorld Scientific
Pages19-52
Number of pages34
ISBN (Print)9789814699259
DOIs
StatePublished - Jun 23 2016

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