Non-adiabatic quantum wavepacket dynamics simulation based on electronic structure calculations using the variational quantum eigensolver
Year: 2022
Type: article
Abstract: A non-adiabatic nuclear wavepacket dynamics simulation of the H2O+ 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 D2 state to the D1 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.
Source: Chemical Physics
Authors: Hirotoshi Hirai, Sho Koh
Language: English
Subfield: Artificial Intelligence
Field: Computer Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,140
OpenAlex ID: W3211871949