A general treatment of deformation effects in Hamiltonians for inhomogeneous crystalline materials
Bibliographic record
Abstract
In this paper, a general method of treating Hamiltonians of deformed nanoscale systems is proposed. This method is used to derive a second-order approximation both for the strong and weak formulations of the eigenvalue problem. The weak formulation is needed in order to allow deformations that have discontinuous first derivatives at interfaces between different materials. It is shown that, as long as the deformation is twice differentiable away from interfaces, the weak formulation is equivalent to the strong formulation with appropriate interface boundary conditions. It is also shown that, because the Jacobian of the deformation appears in the weak formulation, the approximations of the weak formulation is not equivalent to the approximations of the strong formulation with interface boundary conditions. The method is applied to two one-dimensional examples (a sinusoidal and a quantum-well potential) and one two-dimensional example (a freestanding quantum wire), where it is shown that the energy eigenvalues of the second-order approximations lie within 1% of the exact energy eigenvalues for a linear strain of up to 9.8%, whereas the first-order approximation has an error of less than 1% for a linear strain of up to 5.5%.
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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".