Simulating Energy Transfer in Molecular Systems with Digital Quantum Computers

Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of molecular systems. Here, we extend near-term quantum simulations of chemistry to time-dependent processes by simulating energy transfer in organic semi-conducting molecules. We adopt an ab-initio exciton model built from the atomistic simulation of an N-molecule system. The exciton Hamiltonian is efficiently encoded in log2(N) qubits, and the dynamics is evolved using a time-dependent variational quantum algorithm. Our numerical examples demonstrate the feasibility of this approach, and simulations on IBM Q devices capture the qualitative behaviors of exciton dynamics but with considerable errors. We propose an error mitigation technique by combining experimental results from the variational and Trotter algorithms, and obtain significantly improved quantum dynamics. Our approach opens up new opportunities for modeling energy transfer in technologically relevant systems with quantum computers.

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