Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential

Andrade, XavierAspuru-Guzik, Alan2012-03-232011Andrade, Xavier, and Alán Aspuru-Guzik. 2011. Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential. Physical Review Letters 107(18): 183002.0031-90071079-7114http://nrs.harvard.edu/urn-3:HUL.InstRepos:8438169We propose an approach to approximate the exchange and correlation (XC) term 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 XC derivative discontinuity; therefore, it can directly predict the fundamental gap as a ground-state property.en-USchemical physicsother condensed matterPrediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation PotentialJournal Article2012-03-2310.1103/PhysRevLett.107.183002