Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
Abstract
ADAPT-VQE combined with the frozen natural orbital approximation and apply adaptive approximate quantum compiling to balance circuit depth and fidelity. Transpiling these circuits for the ibm_pittsburgh device and simulating with realistic noise models, we compute barrier heights and delocalized proton densities along the reaction pathway. Circuit refinement and compression yield compact representations that preserve essential quantum features of the transfer process. Notably, our shallowest circuits (AQC-low) reproduce key qualitative features, such as proton density localization, and are near the frontier of feasibility for current hardware. In contrast, deeper circuits (AQC-high) retain higher fidelity to reference barrier height, reducing the error to 1.6 mHa (13%) while still yielding a 98% underestimation of the rate constant at 120 K.
Fields of Study & Subjects
Quantum Computing Algorithms and Architecture
Quantum Information and Cryptography
Quantum-Dot Cellular Automata
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 4
- Pages
- 3035–3054
- Publication date
- 1 January 2026
- Language
- EN