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Benavides-Riveros, Carlos L.; Chen, Lipeng; Schilling, Christian; Mantilla, Sebastian and Pittalis, Stefano (2022): Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach. In: Physical Review Letters, Vol. 129, No. 6, 66401

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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.

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