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|
|Number of pages||34|
|State||Published - Jun 23 2016|