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 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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.002 | 0.001 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.006 | 0.002 |
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".