KAUST DepartmentMaterial Science and Engineering Program
KAUST Solar Center (KSC)
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/668945
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AbstractDensity 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.
CitationKörzdörfer, T., & Brédas, J.-L. (2016). DFT 101 and Applications to π-Conjugated Systems. Materials and Energy, 19–52. doi:10.1142/9789813148598_0002