Prospects of Quantum Computing for Molecular Sciences

TL;DR

This paper explores how quantum computing could revolutionize molecular sciences by efficiently solving complex quantum problems that are intractable for classical computers, potentially transforming chemistry, biochemistry, and materials science.

Contribution

It provides a comprehensive perspective on the potential applications and benefits of quantum computing in addressing key molecular science challenges.

Findings

Quantum computing can handle exponentially large wave functions efficiently.

Potential for quantum algorithms to advance molecular simulations.

Quantum computing may enable new discoveries in materials and chemical design.

Abstract

Molecular science is governed by the dynamics of electrons, atomic nuclei, and their interaction with electromagnetic fields. A reliable physicochemical understanding of these processes is crucial for the design and synthesis of chemicals and materials of economic value. Although some problems in this field are adequately addressed by classical mechanics, many require an explicit quantum mechanical description. Such quantum problems represented by exponentially large wave function should naturally benefit from quantum computation on a number of logical qubits that scales only linearly with system size. In this perspective, we focus on the potential of quantum computing for solving relevant problems in the molecular sciences -- molecular physics, chemistry, biochemistry, and materials science.