TPSS, or Tao-Perdew-Staroverov-Scuseria functional, is a type of meta-GGA (Generalized Gradient Approximation) functional used in density functional theory (DFT). DFT is a computational quantum mechanical modeling method used to investigate the electronic structure of atoms, molecules, and the condensed phases. TPSS is known for its accuracy in predicting various properties of molecular systems, making it particularly useful in the field of catalysis.
