The gap problem in density functional theory (DFT)

I proposed a new approach to address the asymptotic-limit problem in DFT and to predict the fundamental gap. The method gives accurate energy levels for atomic and molecular systems.


  • X. Andrade and A. Aspuru-Guzik, Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential, Physical Review Letters, 107 183002 (2011).