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

By Alán Aspuru-Guzik and Xavier Andrade


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.Chemistry and Chemical Biolog

Topics: chemical physics, other condensed matter
Publisher: 'American Physical Society (APS)'
Year: 2012
DOI identifier: 10.1103/PhysRevLett.107.183002
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