1988International Journal of Quantum ChemistryRequires access

Thomas–Fermi theory from a perturbative treatment of the hydrogenic limit energy density functional: A possible link to local density functional theory

Libero J. Bartolotti, Robert G. Parr, Yoram Tal

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Abstract

Abstract A perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas–Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas–Fermi theory. A truncated form of the first‐order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density.

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Abstract A perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas–Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas–Fermi theory. A truncated form of the first‐order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density.

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Available abstract

Abstract A perturbation expansion which connects the hydrogenic limit energy density functional to the Thomas–Fermi functional is discussed. This perturbation series, where the Coulomb energy density functional is treated as the perturbation to the hydrogenic limit functional, is, in fact, the q = (N/Z) expansion of Thomas–Fermi theory. A truncated form of the first‐order correction to the functional provides further insight into the model which treats the ground state energy as a local functional of the electron density.

Key concepts: Thomas–Fermi model, Density functional theory, Perturbation theory (quantum mechanics), Orbital-free density functional theory, Physics, Fermi Gamma-ray Space Telescope, Coulomb, Hybrid functional

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