Fast gradient-free optimization of excitations in variational quantum eigensolvers.

ABSTRACT: Finding molecular ground states and energies with variational quantum eigensolvers is central to chemistry applications on quantum computers. Physically motivated ansätze based on excitation operators respect physical symmetries, but existing quantum-aware optimizers, such as Rotosolve, have been limited to simpler operator types. To fill this gap, we introduce ExcitationSolve, a fast quantum-aware optimizer that is globally-informed, gradient-free, and hyperparameter-free. ExcitationSolve extends these optimizers to parameterized unitaries with generators G of the form G ³ = G exhibited by excitation operators in approaches such as unitary coupled cluster. ExcitationSolve determines the global optimum along each variational parameter using the same quantum

SUBMITTER: Jager J 

PROVIDER: S-EPMC12576945 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature