dorsal/arxiv
View SchemaReply to Lindgren and Salomonson
| Authors | R. K. Nesbet |
|---|---|
| Categories | |
| ArXiv ID | physics/0309121 |
| URL | https://arxiv.org/abs/physics/0309121 |
Abstract
In the accompanying Comment [Phys. Rev. A {\bf 67}, 056501 (2003)], I. Lindgren and S. Salomonson claim to prove for the Kohn-Sham kinetic energy functional of ground state electron density that a Fr\"echet functional derivative exists, equivalent to a multiplicative local potential function. If true, this result would imply an exact Thomas-Fermi theory for ground states of noninteracting electrons. However, such a theory is not consistent with the exclusion principle for more than one electron of each spin. The simplest counterexample is the lowest triplet state of a noninteracting two-electron atom. If only the total electron density were normalized, as in Thomas-Fermi theory, the lowest state would collapse into a doubly-occupied $1s$ spin-orbital. Two independent parameters $\epsilon_{1s}$ and $\epsilon_{2s}$ are required to maintain independent subshell normalization. The argument presented by these authors is discussed in the light of this unphysical implication.
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"abstract": "In the accompanying Comment [Phys. Rev. A {\\bf 67}, 056501 (2003)], I.\nLindgren and S. Salomonson claim to prove for the Kohn-Sham kinetic energy\nfunctional of ground state electron density that a Fr\\\"echet functional\nderivative exists, equivalent to a multiplicative local potential function. If\ntrue, this result would imply an exact Thomas-Fermi theory for ground states of\nnoninteracting electrons. However, such a theory is not consistent with the\nexclusion principle for more than one electron of each spin. The simplest\ncounterexample is the lowest triplet state of a noninteracting two-electron\natom. If only the total electron density were normalized, as in Thomas-Fermi\ntheory, the lowest state would collapse into a doubly-occupied $1s$\nspin-orbital. Two independent parameters $\\epsilon_{1s}$ and $\\epsilon_{2s}$\nare required to maintain independent subshell normalization. The argument\npresented by these authors is discussed in the light of this unphysical\nimplication.",
"arxiv_id": "physics/0309121",
"authors": [
"R. K. Nesbet"
],
"categories": [
"physics.atom-ph",
"cond-mat",
"physics.chem-ph",
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"title": "Reply to Lindgren and Salomonson",
"url": "https://arxiv.org/abs/physics/0309121"
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