Strutinsky's shell‐correction method in the extended Kohn–Sham scheme for the investigation of binding energies of atoms and cations in the ground state
Bibliographic record
Abstract
Abstract We performed self‐consistent calculations of the oscillating part of the ground‐state energy of atoms and cations from Be through Ca, using Strutinsky's shell‐correction method in the framework of the extended Kohn–Sham scheme. New “transition state” numbers in the Taylor series expansion of the ground‐state energy are introduced, allowing the elimination of the second‐order shell‐correction term. We show that the application of this procedure yields practically identical results whether it is performed self‐consistently or not, and even the first‐order term of the shell‐correction series gives a good approximation. Oscillations in the shell‐correction energy of cations appear amplified with respect to those of the corresponding isoelectronic neutral atoms. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004
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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) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 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".