SCCDFTB
Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) is an approximate quantum mechanical method derived from density functional theory. It belongs to the family of tight-binding methods and is designed to model large systems with reduced computational cost compared with full Kohn–Sham DFT.
In SCC-DFTB, the total energy is obtained by a second-order expansion of the DFT energy around a
Parameterization is essential: parameters for element pairs and the gamma functions are fitted to reference data,
Applications include structural optimization and molecular dynamics of organic molecules, polymers, surfaces, and nanostructures. SCC-DFTB enables
Implementation is available in software such as DFTB+, with extensions like SCC-DFTB3 that aim to improve accuracy