Accurate Kohn-Sham potential for the <i>1s2s <sup>3</sup>S</i> state of the helium atom: Tests of the locality and the ionization-potential theorems
Bibliographic record
Abstract
The local KohnSham potential is constructed for the 1s2s 3S state of the helium atom, using the procedure proposed by van Leeuwen and Baerends (Phys. Rev. A, 49, 2138 (1994)) and the many-body electron density, obtained from the pair-correlation program of Salomonson and Öster (Phys. Rev. A, 40, 5559 (1989)). The KohnSham orbitals reproduce the many-body density very accurately, demonstrating the validity of the KohnSham model and the locality theorem in this case. The ionization-potential theorem, stating that the KohnSham energy eigenvalue of the outermost electron orbital agrees with the negative of the corresponding many-body ionization energy (including electronic relaxation), is verified in this case to nine digits. A KohnSham potential is also constructed to reproduce the HartreeFock density of the same state, and the KohnSham 2s eigenvalue is then found to agree with the same accuracy with the corresponding HartreeFock eigenvalue. This is consistent with the fact that in this model the energy eigenvalue equals the negative of the ionization energy without relaxation due to Koopmans' theorem. Related calculations have been performed previously, particularly for atomic and molecular ground states, but none of matching accuracy. In the computations presented here there is no conflict between the locality of the KohnSham potential and the exclusion principle, as claimed by Nesbet (Phys. Rev. A, 58, R12 (1998)). PACS Nos.: 31.15.Ew, 31.15.Pf, 02.30.Sa
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.002 | 0.000 |
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.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".