Charge ordering in EDO‐TTF salts and their optical spectra: toward the first‐principles understanding of photoinduced phase transition
Bibliographic record
Abstract
Abstract A new scheme to calculate the ground and excited states of molecular crystals has been proposed for the purpose of studying their photoinduced phase transitions and demonstrated in a quasi‐one‐dimensional compound, (EDO‐TTF)2PF6, by the present authors [Phys. Rev. B 77, 075120 (2008)]. The principal results in that paper have been the successfully reproduced (0110)‐type charge ordering in the ground state and the optical conductivity spectrum consistent with the observed one. In this article, we explain technical and scientific details that have not been touched in the previous paper. In particular, we are concerned with the validity of our scheme; a cluster calculation augmented by self‐consistent environmental charges. The detailed behavior of the convergence of the self‐consistency is discussed. In addition, its effectiveness in other cases is also checked, with the high‐temperature phase as the first extension. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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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 | 0.000 |
| 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 | 0.001 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.002 | 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".