Excitations of Quantum Many-Body Systems via Purified Ensembles: A
Unitary-Coupled-Cluster-based Approach
- URL: http://arxiv.org/abs/2201.10974v2
- Date: Tue, 31 May 2022 12:25:30 GMT
- Title: Excitations of Quantum Many-Body Systems via Purified Ensembles: A
Unitary-Coupled-Cluster-based Approach
- Abstract summary: State-average calculations based on mixture of states are increasingly being exploited across chemistry and physics.
We show how the two approaches can be merged into one method, dealing with a generalized yet single pure state.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: 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.
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