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 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math> rotation on the two-qubit subspace spanned by the states <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow class="MJX-TeXAtom-ORD"><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mn>01</mml:mn><mml:mo fence="false" stretchy="false">&#x27E9;</mml:mo><mml:mo>,</mml:mo><mml:mrow class="MJX-TeXAtom-ORD"><mml:mo stretchy="false">|</mml:mo></mml:mrow><mml:mn>10</mml:mn><mml:mo fence="false" stretchy="false">&#x27E9;</mml:mo></mml:math>, 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 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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.006 | 0.006 |
| Research integrity | 0.001 | 0.002 |
| 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".