Recent content by BRG124

  1. B

    The band gap discontinuity in DFT?

    Hartree Fock method has the exact exchange energy for a single slater determinant. DFT has an approximation for the exchange in the exchange-correlation functional. Most hybrid DFT methods like BL3YP add some exchange from the HF method. Also, band gaps are often not well represented by DFT...
Back
Top