Dr. Francesco Evangelista

Professor

Department of Chemistry and Cherry Emerson Center for Scientific Computation

Emory University, Atlanta, Georgia, USA

Presents:

“Quantum Computing for Chemistry: Challenges and Opportunities”

Friday, April 17, at 12:20 PM

Abbott Hall Room 138

Bio: Francesco Evangelista was born in Italy and studied at the Scuola Normale Superiore in Pisa, earning a B.S. in Theoretical Chemistry from the University of Pisa in 2004. He received his Ph.D. in Chemistry from the University of Georgia in 2008, under the guidance of Fritz Schaefer, followed by postdoctoral appointments as an Alexander von Humboldt researcher at the University of Mainz working with Jürgen Gauss and at at Yale working with John Tully. He joined the Department of Chemistry at Emory University in 2013, where he was promoted to Full Professor in 2023.

Evangelista’s research in theoretical chemistry centers on modeling electron correlation and its impact on chemical reactivity, catalysis, molecular magnetism, electron dynamics, and spectroscopy, with an emphasis on strongly correlated electronic states. His recent work leverages classical and quantum computing to accelerate quantum chemistry. He leads the development of the open-source Forte and QForte software packages and has been recognized with honors including a DOE Early Career Award, Dreyfus and Sloan fellowships, the World Association of Theoretical and Computational Chemists Dirac Medal, and the International Academy of Quantum Molecular Sciences (IAQMS) Annual Medal; he was elected to the IAQMS in 2025 and serves as an Associate Editor of the Journal of Chemical Theory and Computation.

Abstract: This talk will discuss key challenges and opportunities for advancing simulations of a wide range of chemically relevant processes using quantum computers, with an emphasis on what near-term devices can realistically achieve and on the future advances that will be unlocked as hardware improves. I will begin by motivating why many problems in chemistry and materials science are challenging for conventional computational approaches, focusing on bond-breaking processes, excited states, and transition metal complexes, and then connect these systems to the concept of electron entanglement. I will then give a brief overview of the main conceptual and practical differences between classical and quantum computation. Finally, I will highlight advances made by our group toward realizing molecular simulations on quantum computers, including reducing quantum resources through classical preprocessing, developing new algorithms to simulate excited states, and employing symmetries to reduce costs.