Progress toward larger molecular simulation on a quantum computer: Simulating a system with up to 28 qubits accelerated by point-group symmetry
Changsu Cao, Jiaqi Hu, Wengang Zhang, Xusheng Xu, Dechin Chen, Fan Yu, Jun Li, Han‐Shi Hu, Dingshun Lv, Man‐Hong Yung
Abstract
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially 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 is preferred 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 employ point-group symmetry to reduce the number of operators in constructing ansatz so as to achieve a more compact quantum circuit. We illustrate this methodology with a series of molecules ranging from LiH (12 qubits) to ${\mathrm{C}}_{2}{\mathrm{H}}_{4}$ (28 qubits). A significant reduction of up to 82% of the operator numbers is reached on ${\mathrm{C}}_{2}{\mathrm{H}}_{4}$. This also sheds light onto further work in this direction to construct even shallower ansatz with enough expressive power and simulate even larger scale systems.