Quantum Information and Computation for Chemistry

Abstract: 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.