Contact Information
355F NL, Box 14-6
505 South Mathews Avenue
Urbana, IL 61801
Biography
Professor So Hirata received his B.S (1994) and M.S. (1996) from The University of Tokyo and his Ph.D. (1998) from the Graduate University for Advanced Studies (Institute for Molecular Science) in Japan. He then became a Visiting Scholar (1998-1999) at University of California, Berkeley and a postdoctoral research associate (1999-2001) at University of Florida. He was a Senior Research Scientist (2001-2004) at Pacific Northwest National Laboratory prior to being appointed as an Assistant Professor at University of Florida, where he was promoted to an Associate Professor in 2009. Professor Hirata joined the University of Illinois faculty in August, 2010 as a Professor and an Alumni Research Scholar. Currently, he serves as the Marvin T. Schmidt Professor and a Blue Waters Professor as well as a Beckman Affiliate Faculty.
Research Interests
Electronic and vibrational many-body theory for molecules, polymers, solids, and liquids; computer algebra for quantum chemistry
Research Description
Our research objective is to push the limits of quantitative theories and computing technology to interpret and sometimes predict the properties and transformations of molecules, polymers, solids, and liquids computationally. We develop new mathematical methods and computational algorithms to make the fundamental equations of motion of chemistry, which are high-dimensional partial differential equations with complex boundary conditions, tractable for numerical solutions. To this end, we study the mathematical structure of wave functions of molecules and solids in various states and asymptotic behavior of inter-particle interactions at short and long ranges. The resulting predictive computational methods and software that implements them have the potential of becoming an independent method of discovery in addition to being an essential interpreter of experimental results.
For more details and updates, please visit our group website.
Awards and Honors
Guggenheim Fellow, John Simon Guggenheim Memorial Foundation, 2022
Frank E. Harris Lecturer, University of Florida, 2020
Robert S. Mulliken Lecturer, University of Georgia, 2018
SCS Teaching Award, 2017
Fellow of the Royal Society of Chemistry, 2015
Member of the International Academy of Quantum Molecular Sciences, 2014
AAAS Fellow, 2012
Scialog Fellow, 2011
Camille Dreyfus Teacher-Scholar, 2009
National Science Foundation CAREER Award, 2009
Medal of the International Academy of Quantum Molecular Sciences, 2008
Hewlett-Packard Outstanding Junior Faculty Award, 2008
Japan Society for the Promotion of Science Fellowship for Young Scientists, 1996
Additional Campus Affiliations
Marvin T. Schmidt Professor, Chemistry
Professor, Chemistry
Professor, Center for East Asian and Pacific Studies
External Links
Honors & Awards
Guggenheim Fellow, John Simon Guggenheim Memorial Foundation, 2022
Frank E. Harris Lecturer, University of Florida, 2020
Robert S. Mulliken Lecturer, University of Georgia, 2018
SCS Teaching Award, 2017
Fellow of the Royal Society of Chemistry, 2015
Member of the International Academy of Quantum Molecular Sciences, 2014
AAAS Fellow, 2012
Scialog Fellow, 2011
Camille Dreyfus Teacher-Scholar, 2009
National Science Foundation CAREER Award, 2009
Medal of the International Academy of Quantum Molecular Sciences, 2008
Hewlett-Packard Outstanding Junior Faculty Award, 2008
Japan Society for the Promotion of Science Fellowship for Young Scientists, 1996
Recent Publications
Hirata, S., Shigeta, Y., Xantheas, S. S., & Bartlett, R. J. (2023). Helical Organic and Inorganic Polymers. Journal of Physical Chemistry B, 127(15), 3556-3583. https://doi.org/10.1021/acs.jpcb.3c00620
Hirata, S. (2023). Nonvanishing quadrature derivatives in the analytical gradients of density functional energies in crystals and helices. Molecular Physics, 121(9-10), Article e2086500. https://doi.org/10.1080/00268976.2022.2086500
Qin, X., & Hirata, S. (2023). Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm. Journal of Chemical Physics, 159(8), Article 084114. https://doi.org/10.1063/5.0164326
Cruz, J. C., Garza, J., Yanai, T., & Hirata, S. (2022). Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method. Journal of Chemical Physics, 156(22), Article 224102. https://doi.org/10.1063/5.0091973
Hirata, S. (2022). General solution to the Kohn–Luttinger nonconvergence problem. Chemical Physics Letters, 800, Article 139668. https://doi.org/10.1016/j.cplett.2022.139668