Chemistry at Illinois University of Illinois at Urbana-Champaign

So Hirata

Professor of Chemistry
Blue waters professor
Alumni Research Scholar



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, where he is also an alumni research scholar and a faculty member of the Institute for Advanced Computing Applications and Technology.


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, and solids 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.


S. Hirata, M. Keceli, and K. Yagi, "First-principles theories for anharmonic lattice vibrations", The Journal of Chemical Physics, 133, 034109 (2010)

S. Hirata, E. B. Miller, Y.-Y. Ohnishi, and K. Yagi, "On the validity of the Born-Oppenheimer separation and the accuracy of diagonal corrections in anharmonic molecular vibrations", The Journal of Physical Chemistry A, 113, 12461-12469 (2009)

S. Hirata, "Quantum chemistry of macromolecules and solids", Physical Chemistry Chemical Physics, 11, 8397-8412 (2009)

T. Shiozaki, E. F. Valeev, and S. Hirata, "Explicitly correlated coupled-cluster methods",Annual Reports of Computational Chemistry, 5, 131-148 (2009)

S. Hirata, "Fast electron-correlation methods for molecular crystals: An application to the &alpha, &beta1, and &beta2 modifications of solid formic acid",The Journal of Chemical Physics, 129, 204104 (2008)

S. Hirata and K. Yagi, "Predictive electronic and vibrational many-body methods for molecules and macromolecules" Chemical Physics Letters, 464, 123-134(2008)

S. Hirata, "Symbolic algebra in quantum chemistry ", Theoretical Chemistry Accounts, 116, 2-17 (2006)


  • Alumni Research Scholar, 2010
  • 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


Dr. Hirata and his paper, "Tensor contraction engine: abstraction and automated parallel implementation of configuration-interaction, coupled-cluster, and many-body perturbation theories", (J. Phys. Chem. A, 107, 9887, 2003), has been highlighted in "Breakthroughs in Chemistry (Theoretical Chemistry Edition)" (Kagakudojin, 2010, in Japanese).

Dr. Hirata’s paper, "Quantum chemistry of macromolecules and solids&quot (Phys. Chem. Chem. Phys., 11, 8397, 2009), is the inside cover article.

Dr. Hirata’s paper, "Predictive electronic and vibrational many-body methods for molecules and macromolecules"(Chem. Phys. Lett., 464, 123, 2008), is the cover article.

Dr. Hirata has been named, along with 34 other young scientists, to "represent the voice of a new generation of theoretical chemists," according to Christopher J. Cramer, Editor, and Donald G. Truhlar, Chief Advisory Editor, of Theoretical Chemistry Accounts. He has been invited to contribute to its special issue " ew Perspective in Theoretical Chemistry."


Photo of So Hirata *new*