The augmented potential introduced by Levy and Zahariev [Phys. Rev. Lett. 113, 113002 (2014)] is shifted with respect to the standard exchange-correlation potential of the Kohn-Sham density functional theory by a density-dependent constant that makes the total energy become equal to the sum of the occupied orbital energies. In this work, we analyze several features of this approach, focusing on the limit of infinite coupling strength and studying the shift and the corresponding energy density at different correlation regimes. We present and discuss coordinate scaling properties of the augmented potential, study its connection to the response potential, and use the shift to analyze the classical jellium and uniform gas models. We also study other definitions of the energy densities in relation to the functional construction by local interpolations along the adiabatic connection. Our findings indicate that the energy density that is defined in terms of the electrostatic potential of the exchange-correlation hole is particularly well suited for this purpose.
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Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
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7 December 2017
Research Article|
December 05 2017
Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT
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Stefan Vuckovic
;
Stefan Vuckovic
a)
1
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit
, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
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Mel Levy;
Mel Levy
a)
2
Department of Chemistry and Quantum Theory Group, Tulane University
, New Orleans, Louisiana 70118, USA
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Paola Gori-Giorgi
Paola Gori-Giorgi
a)
1
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit
, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
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1
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit
, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
2
Department of Chemistry and Quantum Theory Group, Tulane University
, New Orleans, Louisiana 70118, USA
a)
Electronic addresses: [email protected], [email protected], and [email protected]
J. Chem. Phys. 147, 214107 (2017)
Article history
Received:
July 23 2017
Accepted:
November 15 2017
Citation
Stefan Vuckovic, Mel Levy, Paola Gori-Giorgi; Augmented potential, energy densities, and virial relations in the weak- and strong-interaction limits of DFT. J. Chem. Phys. 7 December 2017; 147 (21): 214107. https://doi.org/10.1063/1.4997311
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