A general framework for active space embedding methods: applications in quantum computing
arxiv(2024)
摘要
We developed a general framework for hybrid quantum-classical computing of
molecular and periodic embedding calculations based on an orbital space
separation of the fragment and environment degrees of freedom. We show its
potential by presenting a specific implementation of periodic range-separated
DFT coupled to a quantum circuit ansatz, whereby the variational quantum
eigensolver and the quantum equation-of-motion approach are used to obtain the
low-lying spectrum of the embedded fragment Hamiltonian. Application of this
scheme to study strongly correlated molecular systems and localized electronic
states in materials is showcased through the accurate prediction of the optical
properties for the neutral oxygen vacancy in magnesium oxide (MgO). Despite
some discrepancies in absorption predictions, the method demonstrates
competitive performance with state-of-the-art ab initio approaches,
particularly evidenced by the accurate prediction of the photoluminescence
emission peak.
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