Joonho Lee

2023 Regional Award Winner — Post-Doc

Joonho Lee

Current Position:
Assistant Professor, Department of Chemistry and Chemical Biology; Visiting Faculty Researcher, Google Research

Harvard University (previously, Columbia University)

Theoretical Chemistry

Recognized for: Development of state-of-the-art quantum chemistry algorithms for classical and quantum computers. Lee’s work aims to provide a microscopic understanding of emergent functional materials, including solar cells, electrocatalysts for the hydrogen economy, and optoelectronics.

Areas of Research Interest and Expertise: Quantum Chemistry, Materials Science, Quantum Information Science, Condensed Matter Physics 

Previous Positions: 

  • BS in Chemistry and Physics, Pohang University of Science and Technology, Korea
  • MS in Chemistry, California Institute of Technology (Advisor: Thomas F. Miller III)
  • PhD in Chemistry, University of California-Berkeley (Advisor: Martin P. Head-Gordon)
  • Postdoctoral Researcher, Columbia University (Advisor: David R. Reichman)

Research Summary: 

Functional materials are a group of advanced materials engineered for specific properties or purposes. These materials have unique electrical, magnetic, optical, or chemical characteristics that make them invaluable for modern industrial applications like electronics, photovoltaics, and catalysis. Predicting the properties of functional materials relies on a fundamental understanding of their structure and composition at the quantum mechanical level. Still, existing methods are either inadequate or require excessive computational resources. Joonho Lee, PhD, is leveraging the power of quantum chemistry algorithms to provide a microscopic understanding of an emerging class of functional materials that will revolutionize renewable energy.

Lee is developing state-of-the-art quantum chemistry algorithms capable of predicting the behavior of materials based solely on their atomic properties and structure. By leveraging ever-increasing computational power, Lee can simulate very large systems of very small particles, like electrons. His research is informing the design of emergent functional materials, including solar cells, electrocatalysts for the hydrogen economy, and optoelectronics. The new materials enabled by work like Lee’s will have far-reaching impacts, from improving our ability to store and convert energy to enabling the design of efficient LEDs.

Lee is also advancing our understanding of next-generation materials outside of his academic endeavors. He is a faculty advisor working in collaboration with Google Quantum AI to keep designing efficient ways to use near-term quantum computers to perform quantum chemistry calculations. Lee’s groundbreaking work has already established him as a leader at the intersection of chemistry, materials engineering, and quantum information science.

“Quantum chemists unravel hidden tales on the periodic table, becoming conduits for sharing captivating narratives beyond chemistry, amplifying impact across disciplines, forging connections, and inspiring scientific exploration.”

Key Publications:

  1. W. J. Huggins, B.A. O’Gorman, N.C. Rubin, D.R. Reichman, R. Babbush, J. Lee. Unbiasing fermionic quantum Monte Carlo with a quantum computer. Nature, 2022.
  2. J. Lee, H.Q. Pham, D.R. Reichman. Twenty Years of Auxiliary-Field Quantum Monte Carlo in Quantum Chemistry: An Overview and Assessment on Main Group Chemistry and Bond-Breaking. Journal of Chemical Theory and Computation, 2022.
  3. J. Lee, F.D. Malone, M.A. Morales, D.R. Reichman. Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans’ Theorem Approach. Journal of Chemical Theory and Computation, 2021.
  4. J. Lee, S. Zhang, D.R. Reichman. Constrained-path auxiliary-field quantum Monte Carlo for coupled electrons and phonons. Physical Review B, 2021.

Other Honors: 

2021Young Investigator Award in Physical Chemistry, American Chemical Society
2021Wiley Computers in Chemistry Outstanding Postdoc Award, American Chemical Society
2020Justin Jankunas Dissertation Award in Chemical Physics, American Physical Society
2019Michael Wormit Outstanding Developer Award, Q-Chem


In the Media: 

Phys.orgToward a quantum computer that calculates molecular energy