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Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-based Approach
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State-average calculations based on mixture of states are increasingly being exploited across chemistry and physics as versatile procedures for addressing excitations of quantum many-body systems. If not too many states should need to be addressed, calculations performed on individual states is also a common option. Here we show how the two approaches can be merged into one method, dealing with a generalized yet single pure state. Implications in electronic structure calculations are discussed and for quantum computations are pointed out.
Forward citations
Cited by 2 Pith papers
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Correlated Purification for Restoring $N$-Representability in Quantum Simulation
Correlated purification via bi-objective semidefinite programming restores N-representability to noisy 2-RDMs from fermionic shadow tomography and achieves chemical accuracy on hydrogen chain dissociation curves.
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Constrained Shadow Tomography for Molecular Simulation on Quantum Devices
A bi-objective SDP framework for constrained shadow tomography reconstructs N-representable 2-RDMs from noisy shadow data by balancing measurement fidelity with energy minimization for molecular quantum simulations.
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