### 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 language | English |
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Article number | 052504 |

Number of pages | 11 |

Journal | Physical Review A |

Volume | 99 |

Issue number | 5 |

DOIs | |

Publication status | Published - 9 May 2019 |

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**Functional derivative of the zero-point-energy functional from the strong-interaction limit of density-functional theory.** / Grossi, Juri; Seidl, Michael; Gori-Giorgi, Paola; Giesbertz, Klaas J.H.

Research output: Contribution to Journal › Article › Academic › peer-review

TY - JOUR

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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U2 - 10.1103/PhysRevA.99.052504

DO - 10.1103/PhysRevA.99.052504

M3 - Article

VL - 99

JO - Physical Review A

JF - Physical Review A

SN - 2469-9926

IS - 5

M1 - 052504

ER -