Excitations of Quantum Many-Body Systems via Purified Ensembles: A Unitary-Coupled-Cluster-Based Approach
Carlos L. Benavides-Riveros, Lipeng Chen, Christian Schilling, S. F. Mantilla, Stefano Pittalis
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.
Topics & Concepts
Unitary stateCoupled clusterQuantumElectronic structureCluster (spacecraft)Statistical physicsPhysicsComputationQuantum stateQuantum mechanicsComputer scienceAlgorithmMoleculePolitical scienceLawProgramming languageQuantum many-body systemsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies