This article has summarized the main academic communications from the forum titled as “Theoretical Chemistry in the Age of Quantum Computational Chemistry” which has been granted by National Natural Science Foundation of China (NSFC) and held in Hefei on July 31, 2022. Firstly, the main characters of quantum-computational chemistry (QCC) have been introduced. And some current important challenges of the QCC are also pointed out. Secondly, we have mainly discussed the progress of the QCC in China and new research directions based on current noisy and future fault-tolerant quantum computing platforms. At the same time, in order to meet the major technical needs in future developments, some key scientific issues in this field are suggested in the next 5–10 years, and some strategic suggestions for strengthening the support of NSFC were proposed.
This article has summarized the main academic communications from the forum titled as “Theoretical Chemistry in the Age of Quantum Computational Chemistry” which has been granted by National Natural Science Foundation of China (NSFC) and held in Hefei on July 31, 2022. Firstly, the main characters of quantum-computational chemistry (QCC) have been introduced. And some current important challenges of the QCC are also pointed out. Secondly, we have mainly discussed the progress of the QCC in China and new research directions based on current noisy and future fault-tolerant quantum computing platforms. At the same time, in order to meet the major technical needs in future developments, some key scientific issues in this field are suggested in the next 5–10 years, and some strategic suggestions for strengthening the support of NSFC were proposed.
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.
The NSF Workshop in Quantum Information and Computation for Chemistry assembled experts from directly quantum-oriented fields such as algorithms, chemistry, machine learning, optics, simulation, and metrology, as well as experts in related fields such as condensed matter physics, biochemistry, physical chemistry, inorganic and organic chemistry, and spectroscopy. The goal of the workshop was to summarize recent progress in research at the interface of quantum information science and chemistry as well as to discuss the promising research challenges and opportunities in the field. Furthermore, the workshop hoped to identify target areas where cross fertilization among these fields would result in the largest payoff for developments in theory, algorithms, and experimental techniques. The ideas can be broadly categorized in two distinct areas of research that obviously have interactions and are not separated cleanly. The first area is quantum information for chemistry, or how quantum information tools, both experimental and theoretical can aid in our understanding of a wide range of problems pertaining to chemistry. The second area is chemistry for quantum information, which aims to discuss the several aspects where research in the chemical sciences can aid progress in quantum information science and technology. The results of the workshop are summarized in this report.
The great promise of quantum computers comes with the dual challenges of building them and finding their useful applications. We argue that these two challenges should be considered together, by codesigning full-stack quantum computer systems along with their applications in order to hasten their development and potential for scientific discovery. In this context, we identify scientific and community needs, opportunities, a sampling of a few use case studies, and significant challenges for the development of quantum computers for science over the next 2-10 years. This document is written by a community of university, national laboratory, and industrial researchers in the field of Quantum Information Science and Technology, and is based on a summary from a U.S. National Science Foundation workshop on Quantum Computing held on October 21-22, 2019 in Alexandria, VA.
Quantum computation, as part of the broader field of quantum information, represents an assembly of concepts and techniques that concern the nature and processing of information based on quantum mechanics. Quantum computation utilizes unique resources such as quantum superposition and quantum entanglement to encode and process information and has been proved to be dominantly advantageous over classical computation on certain important scientific and engineering problems. Potential applications of quantum computation are expected to influence future information technology and many other related fields deeply and significantly. In this article, we briefly review the history of quantum computation, including how its fundamental ideas and concepts came into being and the development of its significant theories and algorithms. We also discuss the status and outlook of several representative technical routes in this field, including superconducting quantum computation, distributed superconducting quantum computation, photonic quantum computation, trapped-ion quantum computation, silicon-based quantum computation, as well as other systems. Furthermore, by analyzing certain common issues faced by all routes, we propose some thoughts and suggestions for future development of quantum computation in China. We particularly emphasize the following: reinforcement of strategic planning at a national level, establishment of a research team of high caliber, and boost of relevant fundamental research and development of core techniques and critical instruments.
Advancements in the field of Quantum Information Science (QIS) are expected to produce groundbreaking technologies in computing, sensing, and communications. These developments could have an impact on the economy and workforce of the United States. In order to achieve this vision and sustain U.S. leadership in QIS, however, a robust research enterprise needs to be established. Presently, QIS has reached an inflection point for new discoveries; searching for novel quantum molecular materials that are operational, practical, and efficient is now the new frontier. Since chemistry is the study of manipulating molecular properties across different lengths and time-scales, it has a tremendous opportunity to take a leading role in this untapped domain. Blending QIS and chemistry together will accelerate progress in designing new quantum molecular materials, developing novel measurement tools and techniques, and establishing new quantum computing standards. A recent National Academies of Sciences, Engineering, and Medicine (NASEM) report, Advancing Chemistry and Quantum Information Science, points to fundamental research areas at the interface of these two disciplines that should be pursued in the near-term. Here, a brief overview of these research directions as well as collaboration and infrastructure needs identified from the report are presented.
In the contemporary era of scientific and technical innovations, we are witnessing remarkable progress in the realm of quantum computing. Today’s phase is referred to as the second quantum revolution, characterized by ongoing research and progress in the hardware, software, and applications of quantum computers. While the theoretical foundations of quantum computing have been in place for decades, the practical tools and technologies that have emerged in recent years have catapulted this field from theory into reality. This paper provides a brief overview of the fundamental principles of quantum computing and explores the various technologies that support them. From quantum programming languages and simulators to quantum hardware platforms and software development kits, these tools have paved the way for groundbreaking research, experimentation, and the exploration of quantum’s boundless potential. Furthermore, it addresses the current developments, existing challenges, ongoing improvements, and future prospects in this dynamic field.