Removal of Basis-Set Artifacts in Kohn–Sham Potentials Recovered from Electron Densities
Bibliographic record
Abstract
Kohn-Sham effective potentials recovered from Gaussian-basis-set electron densities exhibit large oscillations and asymptotic divergences not found in exact potentials and in functional derivatives of approximate density functionals. We show that the detailed structure of these oscillations and divergences is almost exclusively determined by the basis set in terms of which the reference density is expressed, and is almost independent of the density-functional or wave function method used for computing the density. Based on this observation, we propose a smoothening scheme in which most basis-set artifacts in a Kohn-Sham potential recovered from a given density are removed by subtracting the oscillation profile of the exchange-only local-density approximation potential computed in the same basis set as the reference density. The correction allows one to obtain smooth Kohn-Sham potentials from electron densities even for small Gaussian basis sets and greatly reduces discrepancies between the original (input) density and the density obtained from the reconstructed potential.
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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 | 0.002 | 0.006 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.000 | 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) | 0.001 | 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".