We 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. © 2011 American Physical Society.
CITATION STYLE
Andrade, X., & Aspuru-Guzik, A. (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). https://doi.org/10.1103/PhysRevLett.107.183002
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