Molecular dynamics study of exciton relaxation in ionic halides
Bibliographic record
Abstract
We report here the preliminary results of molecular dynamics simulation of exciton and hole relaxation in KBr and NaBr. The previously used semi-classical program has been modified to implement the solution of Newton's equations with a time step of 0.50 femtosecond. We started from the initial state of an established Vk-center with a bound electron, as well as from an unrelaxed one-center exciton. The main points are: (1) Within about 1.5—2.0ps the exciton reaches the maximum relaxed configuration. (2) An oscillatory motion ensues at this point with a period of about 1 ps. The oscillation is around the third nn F-H pair geometry in KBr and around the nearest F-H separation in NaBr. (3) The relaxation of the Vk-center is much slower in KBr than in NaBr. In both there is a rapid bond length oscillation. (4) When an electron is localized nearby, this hole bond oscillation is not seen. These results will be compared with available experimental observations.
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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 | 0.000 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 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".