Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors.

ABSTRACT: Proton transfer reactions are central to chemical and biological systems, where quantum effects-such as tunneling, delocalization, and zero-point motion-critically influence reaction kinetics. Classical methods that capture these phenomena scale poorly with system size, limiting their applicability. Here, we extend and benchmark a quantum computing framework based on the Nuclear-Electronic Orbital formalism, treating the transferring proton quantum mechanically, to assess the feasibility of computing accurate energy barriers on current quantum devices. Using malonaldehyde as a prototypical system, we construct deep initial circuits via ADAPT-VQE combined with the frozen natural orbital approximation and apply adaptive approximate quantum compiling to balance circuit depth and fideli

SUBMITTER: Kovyrshin A 

PROVIDER: S-EPMC12802553 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature