Universal quantum circuits for quantum chemistry
Bibliographic record
Abstract
Universal gate sets for quantum computing have been known for decades, yet no universal gate set has been proposed for particle-conserving unitaries, which are the operations of interest in quantum chemistry. In this work, we show that controlled single-excitation gates in the form of Givens rotations are universal for particle-conserving unitaries. Single-excitation gates describe an arbitrary U ( 2 ) rotation on the two-qubit subspace spanned by the states | 01 ⟩ , | 10 ⟩ , while leaving other states unchanged – a transformation that is analogous to a single-qubit rotation on a dual-rail qubit. The proof is constructive, so our result also provides an explicit method for compiling arbitrary particle-conserving unitaries. Additionally, we describe a method for using controlled single-excitation gates to prepare an arbitrary state of a fixed number of particles. We derive analytical gradient formulas for Givens rotations as well as decompositions into single-qubit and CNOT gates. Our results offer a unifying framework for quantum computational chemistry where every algorithm is a unique recipe built from the same universal ingredients: Givens rotations.
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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 | 0.004 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.004 |
| Scholarly communication | 0.002 | 0.005 |
| Open science | 0.001 | 0.003 |
| Research integrity | 0.002 | 0.004 |
| Insufficient payload (model declined to judge) | 0.011 | 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".