Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance

Comparison of DFT functionals for prediction of band gap of conjugated polymers and effect of HF exchange term percentage and basis set on the performance

Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 138, October 2017, Pages 70-76

Hatice Arı, Zeki Büyükmumcu,