Implementation of a DFT-Based Method for the Calculation of the Zeeman <i>g</i>-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals
Bibliographic record
Abstract
The Zeeman g-tensor parameterizes the interaction of an effective electronic spin with the homogeneous external magnetic field in the electron paramagnetic resonance (EPR) experiment. In this article, we describe a Kohn-Sham DFT (KS DFT)-based implementation of the g-tensor for periodic systems. Our implementation can be used, for example, for the first-principles calculation of a g-tensor of paramagnetic defects in solids. Our approach is based on the method of Van Lenthe et al. in which the spin-orbital coupling is taken into account variationally. The method is implemented in the BAND program, a KS DFT implementation for periodic systems. The Bloch states are expanded in the basis of numerical and Slater-type atomic orbitals (NAOs/STOs). Our implementation does not rely on the frozen core approximation tacitly assumed in the pseudopotential schemes. The implementation is validated by calculating the g-tensor for small molecules as well as for paramagnetic defects in solids. In particular, we consider ozonide and hydrogen cyanide anion radicals in a KCl host crystal lattice.
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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.
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