Charge and spin response functions on a quantum computer: applications to molecules

Abstract

We propose a scheme for the construction of charge and spin linear-response functions of an interacting electronic system via quantum phase estimation and statistical sampling on a quantum computer. By using the unitary decomposition of electronic operators for avoiding the difficulty due to their non-unitarity, we provide the circuits equipped with ancillae for probabilistic preparation of qubit states on which the necessary non-unitary operators have acted. We perform simulations of such construction of the response functions for C2 and N2 molecules by comparing with the accurate ones based on the full configuration interaction calculations. It is found that the accurate detection of subtle structures coming from the weak poles in the response functions requires a large number of measurements.

arXiv comment8 figures

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• Quantum simulation of weak-field light-matter interactions
• QuaSiMo: A Composable Library to Program Hybrid Workflows for Quantum Simulation
• Probabilistic imaginary-time evolution by using forward and backward real-time evolution with a single ancilla: first-quantized eigensolver of quantum chemistry for ground states