Professor, Department of Applied Chemistry, School of Engineering, University of Tokyo, Tokyo, 113-8656 JAPAN

Email: hirao@qcl.t.u-tokyo.ac.jp
WWW: http://www.qcl.t.u-tokyo.ac.jp/
Phone and Fax: +81-3-5841-7241

Author of:

More than 220 scientific articles in theoretical chemistry.

• 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 (with H.Nakano).
   
• 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 (with T.Nakajima).
   
• New DFT Functionals: Development of parameter-free exchange and OP correlation functionals that satisfy physical requirements (with T.Tsuneda).
   
• 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.