Use of noncollinear exchange‐correlation potentials in multiplet resolutions by time‐dependent density functional theory
Bibliographic record
Abstract
Abstract The resolution of spin‐multiplets in an electronic system with a spin‐degenerate ground state requires a method that can deal with spin‐flip excitations. We recently showed that time‐dependent density functional theory (TDDFT) can treat such excitations provided that use is made of a noncollinear exchange‐correlation (XC) potential. The new formulation is a generalization of conventional TDDFT. The form of the new formulation is exactly the same as that of the conventional TDDFT for transitions that do not involve spin‐flips. However, the noncollinear TDDFT formulation allows in addition for spin‐flip transitions. In the present account, we explain in more detail why a noncollinear formulation of the XC potential is required. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
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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) | 0.001 | 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 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".