Grant: Canada Research Chairs

High-performance computer simulations of chemical processes have significantly accelerated society's technological advancement. Researchers can now routinely employ powerful computer simulations to design, elucidate, and economize expensive laboratory experiments from billion-dollar chemical industries: e.g., for pharmaceutical, agricultural, material, or other industrial applications. However, a major challenge is that computational chemistry simulations of chemical processes are based on the fundamental laws of quantum mechanics. As molecular systems become larger and more interesting, the quantum correlations between the electrons and the atoms become so large that it becomes impossible to simulate them accurately without invoking poorly controlled approximations. The aim of this CRC in Theoretical Chemistry is to design new electronic structure techniques that will allow for more accurate simulations of larger molecular systems with future impact in chemical industries, in health care, and in environmental solutions such as green energy storage. In his first CRC term, Dr Stijn De Baerdemacker built the research infrastructure that positions him to become a leader in his field. He brought together a sizable and diverse group of HQP working on new electronic structure methods based on new fundamental theoretical ideas across chemistry, physics, and mathematics, as well as the emerging technologies of machine learning and quantum computing. With his QuNB lab, Dr. De Baerdemacker produced important milestone results in electronic structure method development, interpretable machine learning, and automated discovery of molecular compounds. These results have been disseminated in 15 research publications and via research seminars and conference presentations. Dr. De Baerdemacker will consolidate and continue building on his first term's research findings related to electronic structure theory and interpretable machine learning in computational chemistry. He will capitalize on his decade-long research experience in quantum circuit design to embrace the newly-emerging technology of quantum computing for computational chemistry applications. His research portfolio has been diversified, including research projects that will shorten the timeline to impact in biomolecular applications and chemistry in strong laser fields. Supported by an international network, his new and ongoing projects will continue producing important, impactful research.