Orbital angular momentum eigenfunctions for fast and numerically stable evaluations of closed-form pseudopotential matrix elements
Bibliographic record
Abstract
The computation of s-type Gaussian pseudopotential matrix elements involving low powers of the distance from the pseudopotential center using Gaussian orbitals can be reduced to familiar integrals. They may be directly expressed as either simple three-center overlap integrals for even powers of the radial distance from the pseudopotential center or related to the three-center nuclear integrals of a Gaussian charge distribution for odd powers. Orbital angular momentum about each atom is added to these integrals by solid-harmonic differentiation with respect to its center. The solid-harmonic addition theorem allows all the integrals to be factored into products of invariant one-dimensional integrals involving the Gaussian exponents and angular factors that contain the azimuthal quantum numbers but are independent of all Gaussian exponents. Precomputing the angular factors allow looping over all Gaussian exponents about the three centers. The fact that solid harmonics are eigenstates of angular momentum removes the singularities seen in previous treatments of pseudopotential matrix elements.
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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 | 0.008 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.002 | 0.003 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.002 |
| Insufficient payload (model declined to judge) | 0.021 | 0.008 |
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".