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This paper introduces the rotate-sample-unrotate (RSU) method to enhance Quantum Selected Configuration Interaction (QSCI), effectively reducing the quantum circuit shots needed for chemical accuracy from 20,000 to 5,000 in nitrogen molecule simulations. By sampling determinants in complementary orbital frames, the approach overcomes finite-shot limitations without requiring full enumeration of the determinant space, offering a significant efficiency gain for both ground and excited states.
Rotated-Frame Determinant Discovery for Ground- and Excited-State Quantum Selected Configuration Interaction
arXiv:2611.05941v1 Announce Type: new Abstract: Quantum Selected Configuration Interaction (QSCI) constructs a variational determinant space from measurements of a prepared electronic state, but finite-shot sampling can repeatedly observe high-probability determinants, limiting efficient discovery of configurations important for an accurate selected-CI description. We introduce rotate--sample--unrotate (RSU) determinant discovery, in which the same state is sampled in complementary orbital frames and the observed rotated determinants generate a finite set of candidates in the canonical basis. The Hamiltonian is then diagonalized in an orthonormal selected-CI space without enumerating the full determinant space. State-targeted orbital frames are constructed from an initial selected-CI wavefunction and its external residual. For excited states, we combine RSU with the generative quantum eigensolver (GQE) to prepare target-specific sampling states. Candidate GQE circuits are evaluated by classical selected-CI diagonalization in finite sampled spaces, so the quantum procedure requires only state preparation and determinant sampling. For N$_2$, exact-state controls isolate the determinant-discovery effect: at the stretched geometry, residual-natural-orbital RSU reaches chemical accuracy with 5,000 shots, compared with 20,000 shots for conventional QSCI. The improvement persists with approximate GQE-prepared states and is also observed for target excited states. These results demonstrate improved finite-shot determinant discovery in QSCI for both ground and excited states.
Abstract:Quantum Selected Configuration Interaction (QSCI) constructs a variational determinant space from measurements of a prepared electronic state, but finite-shot sampling can repeatedly observe high-probability determinants, limiting efficient discovery of configurations important for an accurate selected-CI description. We introduce rotate--sample--unrotate (RSU) determinant discovery, in which the same state is sampled in complementary orbital frames and the observed rotated determinants generate a finite set of candidates in the canonical basis. The Hamiltonian is then diagonalized in an orthonormal selected-CI space without enumerating the full determinant space. State-targeted orbital frames are constructed from an initial selected-CI wavefunction and its external residual. For excited states, we combine RSU with the generative quantum eigensolver (GQE) to prepare target-specific sampling states. Candidate GQE circuits are evaluated by classical selected-CI diagonalization in finite sampled spaces, so the quantum procedure requires only state preparation and determinant sampling. For N$_2$, exact-state controls isolate the determinant-discovery effect: at the stretched geometry, residual-natural-orbital RSU reaches chemical accuracy with 5,000 shots, compared with 20,000 shots for conventional QSCI. The improvement persists with approximate GQE-prepared states and is also observed for target excited states. These results demonstrate improved finite-shot determinant discovery in QSCI for both ground and excited states.
Quantum Physics (quant-ph); Strongly Correlated Electrons (cond-mat.str-el)
arXiv:2611.05941 [quant-ph]
(or arXiv:2611.05941v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2611.05941 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
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