Extension of the source-sink potential (SSP) approach to multichannel quantum transport
Bibliographic record
Abstract
We present an extension of the single channel source-sink potential approach [F. Goyer, M. Ernzerhof, and M. Zhuang, J. Chem. Phys. 126, 144104 (2007)] for molecular electronic devices (MEDs) to multiple channels. The proposed multichannel source-sink potential method relies on an eigenchannel description of conducting states of the MED which are obtained by a self-consistent algorithm. We use the newly developed model to examine the transport of the 1-phenyl-1,3-butadiene molecule connected to two coupled rows of atoms that act as contacts on the left and right sides. With an eigenchannel description of the wave function in the contacts, we determined that one of the eigenchannels is effectively closed by the interference effects of the side chain. Furthermore, we provide an example where we observe a complete inversion (from bonding to antibonding and vice versa) of the transverse character of the wave function upon passage through the molecule.
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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 | 0.000 |
| 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".