Reverse-Engineering the Exchange-Correlation hole for the SCAN and r<sup>2</sup>SCAN Functional
ORAL
Abstract
The success of density functional theory (DFT) of electronic structure is dependent on the development of accurate and efficient density functional approximations (DFAs). These DFAs are limited by the approximation of its exchange-correlation (XC) energy which can be defined by the XC hole. Understanding this XC hole has played a vital role developing DFAs and explaining their success and limitations. We present a construction of the XC hole model for SCAN [1] and the recent r2SCAN [2] by reverse engineering from known exact hole constraints. The hole models are tested for atoms and simple molecules.
[1] J. Sun, A. Ruzsinszky, and J. Perdew, Phys. Rev. Lett. 115, 1 (2015).
[2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020).
[1] J. Sun, A. Ruzsinszky, and J. Perdew, Phys. Rev. Lett. 115, 1 (2015).
[2] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun, J. Phys. Chem. Lett. 11, 8208 (2020).
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Presenters
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Luis Lopez Macias
Physics and Engineering Physics, Tulane University
Authors
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Luis Lopez Macias
Physics and Engineering Physics, Tulane University
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John Perdew
Physics, Temple University, Temple University, Physics, Temple Univesrity, Department of Physics and Department of Chemistry, Temple University, Department of Physics, Temple University
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Jianwei Sun
Tulane Univ, Physics, Tulane U., Tulane, Department of Physics and Engineering Physics, Tulane University, Physics and Engineering Physics, Tulane University, Tulane University, Tulane U.