Quantum-classical description of environmental effects on electronic dynamics at conical intersections
Bibliographic record
Abstract
Quantum-classical Liouville theory is used to simulate the dynamics of systems containing conical intersections. In particular quantum dynamical effects on the electronic population transfer and coherence in a quantum subsystem that arise from the presence of an environment are studied. The environment, in turn, is partitioned into an immediate environment representing, say, local molecular vibrations, and a bath representing other degrees of freedom. Population transfer may be enhanced or suppressed, depending on the relative values of the characteristic frequencies of the immediate environment and bath. Electronic decoherence and the destruction of geometric phase effects were observed for bath frequencies that are large relative to the molecular vibrations. The dynamics at higher dimensional conical intersections was found to be very sensitive to the environmental coupling. When a single collective solvent coordinate couples directly to the electronic subsystem, the characteristic frequency of the new coordinate, relative to that of the nuclear vibrational modes, has a strong effect on the population dynamics. The results also serve as a test of the QCL dynamical scheme for future applications to more detailed molecular descriptions of condensed phase environments for conical intersection dynamics.
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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 | 0.001 |
| 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".