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 (19)

• Quantum Computing in the NISQ era and beyond
• A variational eigenvalue solver on a quantum processor
• Hardware-efficient Variational Quantum Eigensolver for Small Molecules and Quantum Magnets
• Quantum computational chemistry
• Simulated Quantum Computation of Molecular Energies
• Quantum Algorithms Revisited
• Recent developments in the PySCF program package
• Hybrid Quantum-Classical Hierarchy for Mitigation of Decoherence and Determination of Excited States
• Quantum measurements and the Abelian Stabilizer Problem
• Variational Quantum Computation of Excited States
• Polynomial-time quantum algorithm for the simulation of chemical dynamics
• Qulacs: a fast and versatile quantum circuit simulator for research purpose
• Subspace-search variational quantum eigensolver for excited states
• Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver
• Variational quantum algorithms for discovering Hamiltonian spectra
• Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor
• Calculating transition amplitudes by variational quantum deflation
• Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections
• Calculating nonadiabatic couplings and Berry's phase by variational quantum eigensolvers

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