TCI Hirschfelder Seminar – Prof. Francesco Evangelista (Emory University)

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1315 Seminar Hall
@ 11:00 am - 12:00 pm

Title: Molecular Electronic Structure at the Nexus of Classical and Quantum Computing


Despite considerable advancements in quantum chemistry, modeling highly entangled molecular states, such as those encountered in bond-breaking processes, excited electronic states, and open-shell species, remains a formidable computational challenge. Quantum computers present a promising solution to this problem, as they can efficiently represent and manipulate entangled quantum states. In this talk, I will highlight several quantum algorithms and hybrid quantum-classical approaches for molecular electronic structure recently developed by our research group. Specifically, I will introduce the Projective Quantum Eigensolver (PQE), a novel quantum algorithm for trial-state optimization on near-term noisy quantum computers competitive with variational quantum algorithms. Additionally, I will discuss unitary downfolding approaches which maximize the potential of existing quantum hardware for accurate quantum computations, showcasing the remarkable reduction of quantum resources in the case of a simple organic chemistry reaction. These new techniques, in combination with more accurate hardware and a larger number of qubits, will provide a systematic path to predictive simulations of chemical reactivity.


Francesco Evangelista was born on September 20, 1980 in Vasto, Italy. He attended the Scuola Normale Superiore in Pisa, Tuscany, Italy, and received a B.S. in Theoretical Chemistry from the University of Pisa in 2004. In 2008 he received his Ph.D. in Chemistry from the University of Georgia. From 2009 to 2011 he worked at the University of Mainz, Germany and was supported by an Alexander von Humboldt Postdoctoral Researcher Fellowship. From 2011 to 2013 he was a Postdoctoral Fellow at Yale. In 2013, he joined the faculty of the Department of Chemistry at Emory University. He rose through the ranks to become Winship Distinguished Research Professor in Chemistry and was promoted to Full Professor in 2023.

Evangelista’s research in theoretical chemistry focuses on modeling and understanding the role of electron correlation in chemical reactivity, catalysis, molecular magnetism, electron dynamics, and spectroscopy. To achieve this goal, he has created new electronic structure methods that can be used to simulate strongly correlated electronic states. Evangelista has created new multireference theories based on the renormalization group that he has applied to elucidate the electronic structure of open-shell species in complex chemical environments, simulate X-ray spectroscopies of reactive intermediates, and model electron dynamics. Evangelista’s recent research focuses on using classical and quantum computational resources to accelerate quantum chemistry computations. He has made fundamental contributions to the theory of variational quantum algorithms, developed two new quantum algorithms for quantum chemistry applications, and demonstrated the use of hybrid quantum-classical algorithms to model chemical reactions. Evangelista is an active developer of open-source quantum chemistry software and leads the development of the Forte and QForte software packages.

Evangelista has received several honors and awards for his contributions to theoretical chemistry. These include the US Department of Energy Early Career Award, fellowships from the Camille and Henry Dreyfus Foundation and the Alfred P. Sloan Foundation, the Dirac Medal of the World Association of Theoretical and Computational Chemists, and the Annual Medal of the International Academy of Quantum Molecular Sciences. Evangelista has given more than 60 seminars and lectures at conferences and universities worldwide. He is an Associate Editor of the Journal of Chemical Theory and Computation.

Keywords: quantum computing, quantum chemistry, chemical reactivity

Host: Prof. Micheline Soley

Past Hirschfelder Visitors