Simulating Vibronic Spectra by Direct Application of Doktorov Formulas on a Superconducting Quantum Simulator
Bibliographic record
Abstract
In this work, a direct quantum implementation of the Doktorov formulas for calculating the vibronic spectrum of molecules under the harmonic approximation is presented. It is applied to the three-atom molecules H 2 O, SO 2, ClO 2, HS 2, and ZnOH. The method solves the classically hard problem of estimating the Franck–Condon (FC) factors by using the Duschinsky matrices as the only input via the Doktorov quantum circuit. This has the advantage of avoiding basis changes, artificial squeezing parameters, and symmetry dependencies. In other words, it is a general method for three-atom molecules that can easily be generalized to bigger molecules. The results are compared with other quantum algorithms and classical anharmonic algorithms. Furthermore, the circuit requirements are studied in order to estimate its applicability on real superconducting quantum hardware.
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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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| 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".