Simulating and comparing the quantum and classical mechanically motion of two hydrogen atoms

TL;DR

This paper compares quantum and classical models of hydrogen molecule dynamics using a modified Tavis-Cummings-Hubbard model, highlighting quantum tunneling and classical fluctuations in molecular formation and dissociation.

Contribution

It introduces a quantum-classical comparison framework for hydrogen molecule dynamics within a modified quantum optics model, including dissipation effects.

Findings

Quantum tunneling influences nuclei mobility.

Classical fluctuations affect interaction strengths.

Dark states impact dissociation outcomes.

Abstract

A comprehensive comparison of quantum evolution between the quantum and classical mechanically motion of nuclei in a finite-dimensional quantum chemistry model is presented. A modified version of Tavis-Cummings-Hubbard model with two two-level artificial atoms in optical cavities is described for simulating the association and dissociation of neutral hydrogen molecule. The initial circumstances that led to the formation and decomposition of neutral hydrogen molecule are discussed. The dissipative process of Markovian open system is simulated through solving quantum master equation - Lindbladian. The motion of these two atoms (nuclei) both quantum and classical mechanically is compared. In quantum form, nuclei's mobility is portrayed by tunneling effect of nuclei. And we describe the effect of the classical motion of nuclei on the interaction within the system by fluctuation of strengths. Consideration is also given to the dark state, which is produced along with the dissociation process and has a non-negligible impact on the final result of the evolution.