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 | |
| State | Published - Aug 1 2016 |
| Externally published | Yes |
ASJC Scopus subject areas
- General Chemistry
- General Computer Science
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