Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential

Details Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential

2011-07-21

arxiv.org/abs/1107.4339v2

Physics

Chemical Physics

5 pages, 4 figures

Scientific paper

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.

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