Abstract Quantum computing has been attracting public attention recently. This interest is driven by the advancements in hardware, software, and algorithms required for its successful usage and the promise that it entails the potential acceleration of computational tasks compared to classical computing. This perspective article presents a short review on quantum computing, how this computational approach solves problems, and three fields that quantum computing can potentially impact the most while relevant to chemical engineering: computational chemistry, optimization, and machine learning. Here, we present a series of chemical engineering applications, the developments, potential improvements with respect to classical computing, and challenges that quantum computing faces for each of these fields. This article intends to provide a clear picture of the challenges and potential advantages that quantum technology may yield for chemical engineering, together with an invitation for our colleagues to join us in the adoption and development of quantum computing.
Abstract Quantum computing has been attracting public attention recently. This interest is driven by the advancements in hardware, software, and algorithms required for its successful usage and the promise that it entails the potential acceleration of computational tasks compared to classical computing. This perspective article presents a short review on quantum computing, how this computational approach solves problems, and three fields that quantum computing can potentially impact the most while relevant to chemical engineering: computational chemistry, optimization, and machine learning. Here, we present a series of chemical engineering applications, the developments, potential improvements with respect to classical computing, and challenges that quantum computing faces for each of these fields. This article intends to provide a clear picture of the challenges and potential advantages that quantum technology may yield for chemical engineering, together with an invitation for our colleagues to join us in the adoption and development of quantum computing.
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.
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.
Quantum computing, leveraging quantum phenomena like superposition and entanglement, is emerging as a transformative force in computing technology, promising unparalleled computational speed and efficiency crucial for engineering applications. This advancement presents both opportunities and challenges, requiring engineers to familiarize themselves with quantum principles, applications, and complexities. This paper systematically explores the foundational concepts of quantum mechanics and their implications for computational advancements, emphasizing the superiority of quantum algorithms in solving engineering problems. It identifies areas where gate-based quantum computing has the potential to outperform classical methods despite facing scalability and coherence issues. By offering clear examples with minimal reliance on in-depth quantum physics or hardware specifics, the aim is to make quantum computing accessible to engineers, addressing the steep learning curve and fostering its practical adoption for complex problem-solving and technological advancement as quantum hardware becomes more robust and reliable.
As the year-to-year gains in speeds of classical computers continue to taper off, computational chemists are increasingly examining quantum computing as a possible route to achieve greater computational performance. Quantum computers, built upon the properties of superposition, interference, and entanglement of quantum bits, offer, in principle, the possibility to outperform classical computers for solving many important classes of problems. In the field of chemistry, quantum algorithm development offers promising propositions for solving classically intractable problems in areas such as electronic structure, chemical quantum dynamics, spectroscopy, and cheminformatics. However, physical implementations of quantum computers are still in their infancy and have yet to outperform classical computers for useful computations. Still, quantum software development for chemistry is a highly active area of research. In this perspective, we summarize recent progress in the areas of quantum computing algorithms, hardware, and software, and we describe the challenges that remain for useful implementations of quantum computing for chemical applications.
Abstract Quantum computing as the emerging paradigm for scientific computing has attracted significant research attention in the past decade. Quantum algorithms to solve the problems of linear systems, eigenvalue, optimization, machine learning, and others have been developed. The main advantage of utilizing quantum computer to solve optimization problems is that quantum superposition allows for massive parallel searching of solutions. This article provides an overview of fundamental quantum algorithms that can be utilized in solving optimization problems, including Grover search, quantum phase estimation, quantum annealing, quantum approximate optimization algorithm, variational quantum eigensolver, and quantum walk. A review of recent applications of quantum optimization methods for engineering design, including materials design and topology optimization, is also given. The challenges to develop scalable and reliable quantum algorithms for engineering optimization are discussed.
Quantum chemistry plays a crucial role in advancing fundamental understanding of chemical processes and driving innovation in energy, medicine, and materials science. Recent progress in quantum computing has opened new possibilities for molecular simulations that are beyond the practical limits of classical approaches. Academic studies have demonstrated hybrid Density Functional Theory (DFT) and Variational Quantum Eigensolver (VQE) benchmarks on small transition-metal systems, such as iron porphyrin and heme analogues, using current noisy intermediate-scale quantum (NISQ) hardware. Although full-scale simulations of complex biological systems such as the complete Cytochrome P450 (CYP450) active site remain a long-term goal due to limitations in qubit numbers, coherence times, and error correction, the underlying methodologies are now well established. At present, quantum chemistry applications in drug discovery remain largely experimental, and widespread practical medical impact is expected to require further technological advances over the next 5–10 years. Nevertheless, quantum software and algorithm development for chemical applications is progressing rapidly. This perspective summarizes recent advances in quantum computing algorithms, hardware, and software relevant to chemistry, and critically discusses the remaining challenges and opportunities for applying quantum computing to chemical problems, with particular emphasis on drug discovery and development.