Nonequilibrium dual-fermion approach to electronic transport in disordered nanostructures
Bibliographic record
Abstract
First-principles transport modeling of disordered nanostructures commonly resorts to certain effective medium theory constructed with single-site methods. These methods are essentially approximations that account for the diffusive aspect of the problem, but missing the interference-induced long-range effects such as localization, which also plays an important role in the mesoscopic regime. In this work, we report a real-space implementation of the dual-fermion method in the nonequilibrium Keldysh formalism for correcting the transport coefficients given by single-site methods. A mapping between the Keldysh Green's function and its dual counterpart is established, and a diagrammatic perturbation technique is used in the dual space, whereby the long-range Cooperon is taken into account. When treated at the zeroth order, this theory reproduces the nonequilibrium coherent potential approximation. We require self-consistency on two aspects: the dual Green's function is solved consistently with its self-energy, and the medium Green's function must have its real-space diagonal equal to that of the local impurity. The method is applied to a quasi-one-dimensional hopping lattice which mimics a disordered transport structure. The numerically computed transmission coefficient shows quantitative agreement with the exact solution in the weak-localization regime, significantly correcting the single-site results. In addition, we find that the dual-fermion method leads to a power-law dependency of resistance on the channel length, instead of the classical Ohm's law, and the exponent is insensitive to disorder strengths. We also show that the negative magnetoresistance effect, a phenomenon associated with weak localization, is obtained by our numerical model when a perpendicular magnetic field is introduced. The method presented here paves the way for an ab initio atomistic implementation to simulate disordered quantum transport in real nanostructures.
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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 | 0.001 |
| Bibliometrics | 0.001 | 0.000 |
| Science and technology studies | 0.000 | 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) | 0.001 | 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".