Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz
Bibliographic record
Abstract
The Perdew-Burke-Ernzerhof (PBE) approximation to the exchange-correlation energy is employed as reference point for the construction of an angle-averaged exchange-correlation hole. First, we develop a new model for the PBE exchange hole. In contrast to the previous model [Ernzerhof and Perdew, J. Chem. Phys. 109, 3313 (1998)], it contains an atomic exchange hole, similar to the Becke-Roussel model [Becke and Roussel, Phys. Rev. A 39, 3761 (1989)]. A correlation factor, i.e., a function multiplying the exchange hole, is proposed that turns the exchange into an exchange-correlation hole. The correlation factor has a simple form and is determined through a number of known conditions that should be satisfied by a generalized-gradient exchange-correlation hole.
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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) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.002 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.004 | 0.001 |
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".