A rectangular collocation multi-configuration time-dependent Hartree (MCTDH) approach with time-independent points for calculations on general potential energy surfaces
Bibliographic record
Abstract
We introduce a collocation-based multi-configuration time-dependent Hartree (MCTDH) method that uses more collocation points than basis functions. We call it the rectangular collocation MCTDH (RC-MCTDH) method. It does not require that the potential be a sum of products. RC-MCTDH has the important advantage that it makes it simple to use time-independent collocation points. When using time-independent points, it is necessary to evaluate the potential energy function only once and not repeatedly during an MCTDH calculation. It is inexpensive and straightforward to use RC-MCTDH with combined modes. Using more collocation points than basis functions enables one to reduce errors in energy levels without increasing the size of the single-particle function basis. On the contrary, whenever a discrete variable representation is used, the only way to reduce the quadrature error is to increase the basis size, which then also reduces the basis-set error. We demonstrate that with RC-MCTDH and time-independent points, it is possible to calculate accurate eigenenergies of CH3 and CH4.
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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".