Non-adiabatic Quantum Wavepacket Dynamics Simulation Based on Electronic Structure Calculations using the Variational Quantum Eigensolver

TL;DR

This paper demonstrates a hybrid quantum-classical approach to simulate non-adiabatic nuclear wavepacket dynamics in water cation, utilizing variational quantum eigensolver algorithms for electronic structure calculations on noisy quantum devices.

Contribution

It introduces a method combining variational quantum eigensolver algorithms with classical simulations to model non-adiabatic dynamics, a novel approach for NISQ-era quantum computing.

Findings

Reproduces known transition trends in water cation dynamics.

Shows feasibility of using NISQ devices for non-adiabatic simulations.

Suggests potential for quantum-enhanced molecular dynamics studies.

Abstract

A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and non-adiabatic coupling vectors are computed with algorithms for noisy intermediate-scale quantum devices, and time propagation is simulated with conventional methods for classical computers. The results of non-adiabatic transition dynamics from the $\tilde{B}$ state to $\tilde{A}$ state reproduce the trend reported in previous studies, which suggests that this quantum-classical hybrid scheme may be a useful application for noisy intermediate-scale quantum devices.