Simple pair-potentials and pseudo-potentials for warm-dense matter applications
Bibliographic record
Abstract
We present computationally simple parameter-free pair potentials useful for solids, liquids, and plasmas at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with complex tetrahedral or other structural bonding features. Density functional theory asserts that only one-body electron densities and one-body ion densities are needed for a complete description of electron–ion systems. Density functional theory (DFT) is used here to reduce both the electron many-body problem and the ion many-body problem to an exact one-body problem, namely, that of the neutral pseudoatom (NPA). We compare the Stillinger–Weber (SW) class of multi-center potentials, the embedded-atom approaches, and N-atom DFT, with the one-atom DFT approach of the NPA to show that many-ion effects are systematically included in this one-center method via one-body exchange-correlation functionals. This computationally highly efficient one-center DFT-NPA approach is contrasted with the usual N-center DFT calculations that are coupled with molecular dynamics simulations to equilibrate the ion distribution. Comparisons are given with the pair-potential parts of the SW, “glue” models, and the corresponding NPA pair-potentials to elucidate how the NPA potentials capture many-center effects using single-center one-body densities.
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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) | 0.001 | 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 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".