Presentation Information
[11a-E311-9]Sequential optimization for orbital-optimized variational quantum eigensolvers
〇Hiromichi Hayashi1, Takeshi Sato1 (1.The Univ. of Tokyo)
Keywords:
orbital optimization,variational quantum eigensolver
For high-accuracy quantum chemistry calculations on noisy intermediate-scale quantum devices, orbital optimization is important for constructing suitable active spaces with a limited number of qubits. In this work, we propose a gradient-free orbital optimization method that sequentially determines orbital rotation angles from a small number of energy evaluations. By directly reconstructing the energy landscape, the method enables updates that do not rely on local gradients. We confirm that it achieves accuracy comparable to conventional methods in energy calculations for the LiH molecule.