Team > So Hirata
So Hirata
University of Illinois at Urbana-Champaign
Phone: (217)244-0629
Web pages:

  • Ph.D., Graduate University for Advanced Studies (Institute for Molecular Science), Japan, 1998
  • M.S., The University of Tokyo, 1996
  • B.S., The University of Tokyo, 1994

Academic Positions:
  • Professor, University of Illinois at Urbana-Champaign, 2010-present
  • Assistant / Associate Professor of Chemistry and Physics, University of Florida, 2004-2006
  • Professor, Department of Computer Science, University of Illinois at Urbana-Champaign, 2007-present
  • Postdoctoral Research Associate, University of Florida, 1999-2001
  • Visiting Scholar, University of California, Berkeley, 1998-1999
Research Interests:
  • 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.

Selected Publications:
  • 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)