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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 a 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… Click to show full abstract

State-average calculations based on a 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 are 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.

Keywords: many body; quantum many; excitations quantum; body systems; systems via

Journal Title: Physical review letters
Year Published: 2022

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