Quantum-Classical Computing for Time-Dependent Ion-Atom Collision Dynamics: Applications to Charge Transfer Cross Section Simulations

TL;DR

This paper introduces a hybrid quantum-classical framework employing variational quantum algorithms to simulate ion-atom collision dynamics and compute charge transfer cross sections, demonstrating high accuracy and potential for near-term quantum devices.

Contribution

The work presents the first implementation of variational quantum time evolution algorithms for simulating time-dependent ion-atom collisions, bridging quantum computing with atomic collision physics.

Findings

Accurately reproduces charge transfer dynamics.

Achieves good agreement with experimental data.

Demonstrates feasibility on near-term quantum devices.

Abstract

The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent ion-atom collision dynamics, within which two variational quantum time evolution algorithms are implemented. To validate our framework, we simulate the charge transfer dynamics and compute the corresponding cross sections for the proton-hydrogen collision system across an energy range of 1--25~keV. Our results accurately reproduce the charge transfer dynamics with high fidelity and exhibit very good agreement with available experimental and theoretical cross section data across the entire energy range. These results highlight the accuracy and applicability of our hybrid quantum-classical framework for scattering cross section calculations. Our work demonstrates an effective approach for mapping time-dependent many-body collision problems onto near-term quantum computing devices, and also provides promising directions for practical applications of universal quantum computing in the noisy intermediate-scale quantum era.