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Record W2141135872 · doi:10.1103/physreva.73.012513

Axiomatic formulations of the Hohenberg-Kohn functional

2006· article· en· W2141135872 on OpenAlex

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affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.
fundA Canadian funder is recorded on the work.

Bibliographic record

VenuePhysical Review A · 2006
Typearticle
Languageen
FieldChemistry
TopicMolecular spectroscopy and chirality
Canadian institutionsMcMaster University
FundersNatural Sciences and Engineering Research Council of CanadaCanada Research Chairs
KeywordsLegendre transformationLegendre polynomialsDensity functional theorySimple (philosophy)Legendre functionAssociated Legendre polynomialsMatrix (chemical analysis)AxiomPhysicsPure mathematicsApplied mathematicsMathematical analysisMathematicsQuantum mechanicsClassical orthogonal polynomialsOrthogonal polynomialsGegenbauer polynomials

Abstract

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Properties of the Hohenberg-Kohn functional are considered. In particular, the Hohenberg-Kohn functional should (a) give correct results in the variational principle and should be (b) continuous, (c) convex, and (d) size consistent. All of these properties are satisfied by the Legendre-transform functional (equivalently, the density matrix constrained search functional) and, moreover, this is the only functional that possesses all these properties. Not only that, but the Legendre-transform functional is determined uniquely by requiring (a), (b), and either (c) or (d). This shows how an ``axiomatic'' approach to constructing the Hohenberg-Kohn functional leads naturally to the Legendre-transform functional. Among all functionals consistent with the variational principle, the Legendre-transform functional is the smallest. One corollary to this approach is a simple proof of the equivalence of the Legendre-transform and density-matrix constrained search functionals. For completeness, the Appendix shows that ensemble-$v$-representable densities lie dense in the set of $N$-representable densities.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: none
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.247
Threshold uncertainty score0.394

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.010
GPT teacher head0.272
Teacher spread0.261 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it