Cayley Commutator-free Methods for Krotov-Type Algorithms in Quantum Optimal Control

TL;DR

This paper introduces Cayley commutator-free methods for quantum optimal control that preserve unitarity and symmetry, offering computational efficiency and high accuracy for both linear and nonlinear Schrödinger equations.

Contribution

It develops structure-preserving Cayley integrator-based algorithms for quantum control, eliminating matrix exponentials and extending to nonlinear equations with proven stability.

Findings

Achieves high accuracy comparable to exponential schemes

Reduces computational cost significantly for long-time simulations

Ensures stability and norm conservation in nonlinear regimes

Abstract

This paper presents a class of structure-preserving numerical methods for quantum optimal control problems, based on commutator-free Cayley integrators. Starting from the Krotov framework, we reformulate the forward and backward propagation steps using Cayley-type schemes that preserve unitarity and symmetry at the discrete level. This approach eliminates the need for matrix exponentials and commutators, leading to significant computational savings while maintaining higher-order accuracy. We first recall the standard linear setting and then extend the formulation to nonlinear Schr\"odinger and Gross-Pitaevskii equations using a Cayley-polynomial interpolation strategy. Numerical experiments on state-transfer problems illustrate that the CF-Cayley method achieves the same accuracy as high-order exponential or Cayley-Magnus schemes at substantially lower cost, especially for longtime or highly oscillatory dynamics. In the nonlinear regime, the structure-preserving properties of the method ensure stability and norm conservation, making it a robust tool for large-scale quantum control simulations. The proposed framework thus bridges geometric integration and optimal control, offering an efficient and reliable alternative to existing exponential-based propagators.