most citedAnalytical formulation of the second-order derivative of energy for orbital-optimized variational quantum eigensolver: application to polarizability

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physics.chem-ph2022★ 10 cited

Analytical formulation of the second-order derivative of energy for orbital-optimized variational quantum eigensolver: application to polarizability

Yuya O. Nakagawa, Jiabao Chen, Shotaro Sudo +2

We develop a quantum-classical hybrid algorithm to calculate the analytical second-order derivative of the energy for the orbital-optimized variational quantum eigensolver (OO-VQE)…