Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

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Abstract

We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy-Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero-point-energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum rule. We also show that the ZPE potential is able to generate a bond midpoint peak for homonuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.

Original languageEnglish
Article number052504
Number of pages11
JournalPhysical Review A
Volume99
Issue number5
DOIs
Publication statusPublished - 9 May 2019

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zero point energy
density functional theory
sum rules
electrons
dissociation
expansion
kinetics

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title = "Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory",
abstract = "We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy-Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero-point-energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum rule. We also show that the ZPE potential is able to generate a bond midpoint peak for homonuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.",
author = "Juri Grossi and Michael Seidl and Paola Gori-Giorgi and Giesbertz, {Klaas J.H.}",
year = "2019",
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journal = "Physical Review A",
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T1 - Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory

AU - Grossi, Juri

AU - Seidl, Michael

AU - Gori-Giorgi, Paola

AU - Giesbertz, Klaas J.H.

PY - 2019/5/9

Y1 - 2019/5/9

N2 - We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy-Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero-point-energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum rule. We also show that the ZPE potential is able to generate a bond midpoint peak for homonuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.

AB - We derive an explicit expression for the functional derivative of the subleading term in the strong interaction limit expansion of the generalized Levy-Lieb functional for the special case of two electrons in one dimension. The expression is derived from the zero-point-energy (ZPE) functional, which is valid if the quantum state reduces to strongly correlated electrons in the strong coupling limit. The explicit expression is confirmed numerically and respects the relevant sum rule. We also show that the ZPE potential is able to generate a bond midpoint peak for homonuclear dissociation and is properly of purely kinetic origin. Unfortunately, the ZPE diverges for Coulomb systems, whereas the exact peaks should be finite.

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