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) 2 PF 6 , 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 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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.002 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".