DFT 101 and Applications to π-Conjugated Systems

Thomas Körzdörfer; Jean Luc Brédas

doi:10.1142/9678

DFT 101 and Applications to π-Conjugated Systems

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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 language	English (US)
Title of host publication	Basic Concepts
Publisher	World Scientific Publishing Co. Pte Ltd
Pages	19-52
Number of pages	34
Volume	1
ISBN (Electronic)	9789814699235
ISBN (Print)	9789814699228
DOIs	https://doi.org/10.1142/9678
State	Published - Aug 1 2016
Externally published	Yes

ASJC Scopus subject areas

General Chemistry
General Computer Science

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10.1142/9678

Cite this

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DFT 101 and Applications to π-Conjugated Systems

Abstract

ASJC Scopus subject areas

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