Prediction of the derivative discontinuity in density functional theory   from an electrostatic description of the exchange and correlation potential
  We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a functional of the electronic density. We apply the approach to develop a correction scheme that fixes the asymptotic behavior of any approximated XC potential for finite systems. Additionally, the correction procedure gives the value of the derivative discontinuity; therefore it can directly predict the fundamental gap as a ground-state property. 
Xavier Andrade and Al\'an Aspuru-Guzik
physics.chem-ph cond-mat.other