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

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

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Title: Prediction of the Derivative Discontinuity in Density Functional Theory from an Electrostatic Description of the Exchange and Correlation Potential
Author: Aspuru-Guzik, Alán; Andrade, Xavier

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Citation: Andrade, 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.
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Abstract: 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.
Published Version: doi:10.1103/PhysRevLett.107.183002
Other Sources: http://arxiv.org/abs/1107.4339
Terms of Use: This article is made available under the terms and conditions applicable to Open Access Policy Articles, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#OAP
Citable link to this page: http://nrs.harvard.edu/urn-3:HUL.InstRepos:8438169
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