Reproduce “A GPU-Accelerated and Geometry-Aware Quantum-Classical Framework for Optimized PES Scans with CUDA-Q” on OpenResearch
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About this paper
Panayiotis Christou, Shuwen Kan, Ying Mao
OptiPESS reduces circuit evaluations in variational quantum eigensolver (VQE) potential-energy-surface scans by scheduling work across molecular geometries. It measures changes in aligned Hamiltonian coefficients with a locality–occupancy–variance score, then skips, reduces, or fully optimizes each geometry. In a noisy-run comparison, adaptive quick-band iterations used 1,109,790 evaluations, 78.3% fewer than parameter transfer; this is not a hardware timing.
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