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 distilled prediction
Teacher imitationNot 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.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 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 teacher head, 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".