Quantum Computation for Chemical Problems

Richard L. Lozes

Amirhossein Nourbakhshrezaei, Mark Jones, Kaur Kristjuhan +7 more

We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve. Quantum computing (QC) is a computation model that uses quantum physical properties to solve such problems. QC is at the early stage of large-scale adoption in various industry domains to take advantage of the algorithmic speed-ups it has to offer. It can be applied in a variety of areas, such as computer science, mathematics, chemical and biochemical engineering, and the financial industry. The main goal of this paper is to give an overview to chemical and biochemical researchers and engineers who may not be familiar with quantum computation. Thus, the paper begins by explaining the fundamental concepts of QC. The second contribution this publication tries to tackle is the fact that the chemical engineering literature still lacks a comprehensive review of the recent advances of QC. Therefore, this article reviews and summarizes the state of the art to gain insight into how quantum computation can benefit and optimize chemical engineering issues. A bibliography analysis covers the comprehensive literature in QC and analyzes quantum computing research in chemical engineering on various publication topics, using Clarivate analytics covering the years 1990 to 2020. After the bibliographic analysis, relevant applications of QC in chemical and biochemical engineering are highlighted and a conclusion offers an outlook of future directions within the field.

Alán Aspuru‐Guzik

C. Sushama, R. V. V. Krishna, V. Satyanarayana +1 more

Quantum computing (QC) has made it possible for optimization and machine learning to get better. These improvements could have big effects on many areas, like medicine, technology, communication, and finance. There will probably soon be a huge rise in the use of QC in the chemistry, pharmaceutical, and bio-molecular fields. Improvements in quantum hardware and software have sped up the process of putting QC into action. It is very important to find real-life chemical engineering problems that cutting-edge quantum methods could help solve, no matter if they are used in computers today or in the future. The authors go over some basic QC ideas while also talking about the problems with current quantum computers. There is also an outline of quantum algorithms that, when used with current quantum computers, could help chemical engineers with machine learning and optimization. There are also plans for future quantum devices because this research looks into linked uses that could use quantum algorithms run on them.

Martin Andersson, Mark Jones, Kurt Valentin Mikkelsen +2 more

Chemical process design has for long been benefiting from computer-aided methods and tools to develop new processes and services that can meet the needs of society. Chemical and biomolecular product design could also benefit from the use of computer-aided solution strategies and computational power to efficiently solve the problems at various scales as the complexity and size of problems grow. In this context, new modes of computation such as quantum computing are receiving increasing attention. While quantum computing has been in development for quite some time, the development of the technology to the point of making commercial use of such resources is quite recent, and still quite limited in scope. However, projections point to a rapid development of quantum computing resources becoming available to academia and industry, which opens potential application areas in chemical and biomolecular product design. With the advent of hybrid algorithms that are able to take advantage of both classical computing and quantum computing resources, as quantum computing grows, more and more problems relevant for chemical product design will become solvable. In this paper, some perspectives are given by identifying a set of needs and challenges for a selected set of opportunities, such as quantum chemistry-based property prediction, protein folding, complex multi-step chemical reactions, and molecular reaction dynamics.