Path-integral simulations with fermionic and bosonic reservoirs: Transport and dissipation in molecular electronic junctions
Bibliographic record
Abstract
We expand iterative numerically exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously. Using this method, we study the real-time dynamics of charge transfer and vibrational mode excitation in an electron conducting molecular junction. We focus on nonequilibrium vibrational effects, particularly, the development of vibrational instability in a current-rectifying junction. Our simulations are performed by assuming large molecular vibrational anharmonicity (or low temperature). This allows us to truncate the molecular vibrational mode to include only a two-state system. Exact numerical results are compared to perturbative Markovian master equation calculations demonstrating an excellent agreement in the weak electron-phonon coupling regime. Significant deviations take place only at strong coupling. Our simulations allow us to quantify the contribution of different transport mechanisms, coherent dynamics, and inelastic transport, in the overall charge current. This is done by studying two model variants: The first admits inelastic electron transmission only, while the second one allows for both coherent and incoherent pathways.
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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 | 0.001 | 0.002 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| 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".