Quantum Chemistry: The New Frontiers

Vera Köester

Thomas Weymuth

Linda Nhon, Theodore G. Goodson III

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.

Sam Schweber, Gal BenPorat

Huan Ma, Jie Liu, Zhenyu Li +1 more

Precise prediction and control of chemical reactions and material propertiesthe central goal of precision chemistrytruly rely on accurate and efficient theoretical modeling of chemical systems. In recent years, significant progress has been made in theoretical and computational chemistry. Especially, interdisciplinary studies in the direction of the two emerging computational frontiers, artificial intelligence and quantum computation, are revolutionizing this field. Expressive neural networks can be used to represent many-electron wave functions with high accuracy, capturing strong correlations with a favorable computational cost compared to other methods. Leveraging quantum computation in quantum chemistry is also expected to deliver a quantum advantage in problems including electronic structure calculations. With artificial intelligence and quantum computation, we expect to establish a unified, high-precision, and scalable computational foundation for generating accurate quantum chemical data essential for precision chemistry.

Alejandro Morales Bayuelo, Ricardo Vivas Reyes

In this discussion is intended to explore a philosophical point of view about quantum mechanics, proposing quantum chemistry as neo-science, this philosophical approach to our view is certainly much neglected in many textbooks. The importance of creating new concepts in chemistry and propose new methodological tools motivate to the scientist to create new concepts and interpretations in theoretical chemistry.