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Register a new userTowards a Larger Molecular Simulation on the Quantum Computer: Up to 28 Qubits Systems Accelerated by Point Group Symmetry
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The exact evaluation of the molecular ground state in quantum chemistry requires an exponential increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum algorithms. A quantum-classical hybrid optimization scheme known as the variational quantum eigensolver (VQE) is preferred for this task for noisy intermediate-scale quantum devices. However, the circuit depth becomes one of the bottlenecks of its application to large molecules of more than 20 qubits. In this work, we propose a new strategy by employing the point group symmetry to reduce the number of operators in constructing ansatz to achieve a more compact quantum circuit. We illustrate this methodology with a series of molecules ranging from LiH (12 qubits) to C2H4 (28 qubits). A significant reduction of up to 82% of the operator numbers is reached on C2H4, which enables the largest molecule ever simulated by VQE to the best of our knowledge.
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