Assistant Professor

Lee, Seunghoon

Computational Quantum Chemistry Laboratory
LAB Website
OFFICE 222 / +82-2-880-6657
LAB 503 / +82-2-880-6655

Research Topic

Lee’s group is focused on exploring the unusual chemistry of transition metal complexes using advanced computational approaches, aiming to accelerate the discovery of next-generation transition-metal catalysts and materials. Transition-metal molecules and materials possess unique electronic and magnetic properties that can vary significantly depending on their environment, offering immense potential for a wide range of applications in chemistry. Such dramatic changes result from a quantum chemical phenomenon known as strong electronic correlation. Thus, there is an urgent need for theoretical and computational tools that can simulate real-world transition-metal molecules and materials. Motivated by this challenge, our research team is focused on advancing many-body electronic structure methods to simulate the complex systems, utilizing both classical and quantum computing devices.


  • Ph.D. Chemistry, Seoul National University, South Korea, 2014-2019
  • B.S. Chemistry, Seoul National University, South Korea, 2008-2014 (Military Service, 2009-2011)


  • Postdoctoral Fellow, California Institute of Technology, USA, 2019-2023


  1. S. Lee, J. Lee, H. Zhai, Y. Tong, A. M. Dalzell, A. Kumar, P. Helms, J. Gray, Z.-H. Cui, W. Liu, M. Kastoryano, R. Babbush, J. Preskill, D. R. Reichman, E. T. Campbell, E. F. Valeev, L. Lin, G. K. Chan, Evaluating the evidence for exponential quantum advantage in ground-state quantum chemistry, Nature Communications, 14, 1952 (2023)
  2. S. Lee, H. Zhai, G. K. Chan, An ab initio correction vector restricted active space approach to the L-edge XAS and 2p3d RIXS spectra of transition metal clusters, arXiv preprint arXiv:2305.08184 (2023)
  3. S. Lee, W. Park, H. Nakata, M. Filatov, C.-H. Choi, Mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) as a method of choice for nonadiabatic molecular dynamics, Time-Dependent Density Functional Theory, Jenny Stanford Publishing, 101-139 (2022)
  4. S. Lee, H. Zhai, S. Sharma, C. J. Umrigar, G. K. Chan, Externally corrected ccsd with renormalized perturbative triples (R-ecCCSD (T)) and the density matrix renormalization group (DMRG) and selected configuration interaction (SCI) external sources, Journal of Chemical Theory and Computation, 17, 3414 (2021)
  5. S. Lee, Y. Horbatenko, M. Filatov, C.-H. Choi, Fast and accurate computation of nonadiabatic coupling matrix elements (NACME) using the truncated leibniz formula and mixed-reference spin-flip time-dependent density functional theory, The Journal of Physical Chemistry Letters, 12, 4722 (2021)
  6. S. Lee, S. Shostak, M. Filatov, C.-H. Choi, Conical intersections in organic molecules: Benchmarking mixed-reference spin–flip time-dependent DFT (MRSF-TD-DFT) vs spin–flip TD-DFT, The Journal of Physical Chemistry A, 123, 6455 (2019)

Search Papers

Konstantin Komarov, Woojin Park, Seunghoon Lee, Miquel Huix-Rotllant, Cheol Ho Choi
Journal of Chemical Theory and Computation, 2023, 19, 21, (2023-11-14) Link