DFT 101 and Applications to π-Conjugated Systems

Thomas Körzdörfer; Jean-Luc Bredas

doi:10.1142/9789813148598_0002

DFT 101 and Applications to π-Conjugated Systems

Thomas Körzdörfer, Jean-Luc Bredas

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	The WSPC Reference on Organic Electronics: Organic Semiconductors
Publisher	World Scientific
Pages	19-52
Number of pages	34
ISBN (Print)	9789814699259
DOIs	https://doi.org/10.1142/9789813148598_0002
State	Published - Jun 23 2016

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10.1142/9789813148598_0002

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AB - 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.

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BT - The WSPC Reference on Organic Electronics: Organic Semiconductors

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DFT 101 and Applications to π-Conjugated Systems

Abstract

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