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

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.

References in corpus (4)

• Simulated Quantum Computation of Molecular Energies
• Polynomial-time quantum algorithm for the simulation of chemical dynamics
• Qulacs: a fast and versatile quantum circuit simulator for research purpose
• Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver

Cited by in corpus (3)

• Molecular Structure Optimization based on Electrons-Nuclei Quantum Dynamics Computation
• Excited-state molecular dynamics simulation based on variational quantum algorithms
• Ab initio potential energy curves, scattering lengths, and rovibrational levels of the He${}_2^{+}$ molecular ion in excited electronic states