Quantum Algorithm for Simulating Molecular Vibrational Excitations

TL;DR

This paper presents a quantum algorithm designed to simulate molecular vibrational excitations, enabling targeted control of chemical reactions and offering quantum-inspired classical methods for specific cases.

Contribution

It introduces a novel quantum algorithm for simulating vibrational excitations and explores its application to chemical processes, also proposing classical algorithms for limited mode scenarios.

Findings

Quantum algorithm effectively simulates vibrational excitations.

Application to pyrrole and butane shows potential for controlling reactions.

Classical algorithms can approximate quantum results in limited cases.

Abstract

The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for simulating molecular vibrational excitations during vibronic transitions. We discuss how a special-purpose quantum computer can be programmed with molecular data to optimize a vibronic process such that desired modes get excited during the transition. We investigate the effect of such excitations on selective bond dissociation in pyrrole and butane during photochemical and mechanochemical vibronic transitions. The results are discussed with respect to experimental observations and classical simulations. We also introduce quantum-inspired classical algorithms for simulating molecular vibrational excitations in special cases where only a limited number of modes are of interest.