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Geo-ADAPT-VQE: Quantum Information Metric-Aware Circuit Optimization for Quantum Chemistry

Quantum Physics 2026-03-12 v1 Numerical Analysis Signal Processing Numerical Analysis Chemical Physics

Abstract

Adaptive ansatz construction has emerged as a powerful technique for reducing circuit depth and improving optimization efficiency in variational quantum eigensolvers. However, existing adaptive methods, including ADAPT-VQE, rely solely on first-order gradients and therefore ignore the underlying geometry of the quantum state space, limiting both convergence behavior and operator-selection efficiency. We introduce Geo-ADAPT-VQE, a geometry-aware adaptive VQE algorithm that selects operators from a pool using the natural gradient rule. The geometric operator-selection rule enables the ansatz to grow along directions aligned with the underlying quantum-state geometry, thereby improving convergence and reducing the algorithm's susceptibility to shallow local minima and saddle-point regions. We further provide an asymptotic convergence result. We present numerical simulations involving five molecules, which demonstrate that Geo-ADAPT-VQE achieves faster and more stable convergence compared to existing methods, while producing significantly shorter ansatz. In particular, Geo-ADAPT achieves up to 100-fold reduction in energy error compared to existing methods.

Keywords

Cite

@article{arxiv.2603.10325,
  title  = {Geo-ADAPT-VQE: Quantum Information Metric-Aware Circuit Optimization for Quantum Chemistry},
  author = {Mohammad Aamir Sohail and Toshiaki Koike-Akino},
  journal= {arXiv preprint arXiv:2603.10325},
  year   = {2026}
}

Comments

22 pages

R2 v1 2026-07-01T11:14:00.969Z