Kimihiko Hirao


Born November 9, 1945 in Niihama, Japan.

Special Advisor & Unit Leader, Advanced Science Institute, RIKEN.
Web: external link

The Chemical Society Award, The Chemical Society of Japan (2004), Fukui Medal, Asia Pacific Association of Theoretical & Computational Chemists (2007), Mukai Award, Tokyo Ohka Foundation for The Promotion of Science and Technology (2008), Fellow of Royal Society of Chemistry (FRSC) (2005), Fellow of Asia Pacific Association of Theoretical & Computational Chemists (2007), Fellow of The Chemical Society of Japan (2009).

Author of:

More than 300 scientific articles in theoretical chemistry.

Important Contributions:

  • Multireference Møller–Plesset theory: Development of Multireference Møller–Plesset (MRMP) theory. MRMP can handle any state, regardless of charge, spin, or symmetry, and has surprisingly high and consistent accuracy. MRMP has been successfully applied to a number of chemical and spectroscopic problems.
  • Relativistic Molecular Theory: Development of the 2-component RESC and the higher-order Douglas–Kroll (DK) Hamiltonians. RESC and third-order DK methods can easily be incorporated into any ab initio and DFT theory, and proved to be efficient and reliable. A highly efficient computational scheme for solving 4-component Dirac–Fock and Dirac–Kohn–Sham equations is also developed.
  • New DFT Functionals: Development of parameter-free exchange and OP correlation functionals that satisfy physical requirements. Development of hybrid GGA functional with correct long-range electron-electron interactions. New hybrid LC functional has good energetics, good Rydberg behavior, good charge transfer predictions, and good optical response. Accurate description of van der Waals interactions.
  • Linear Scaling Method: Development of a new approach to treating the Coulomb problem, Gaussian and finite-element Coulomb method and spectral-element method.
  • UTChem: A quantum chemistry program package, UTChem has been developed in the research group. UTChem is based on an efficient integral package, Spherica, and consists of various program codes of ab initio, DFT, relativistic theory, dynamics, etc.