Kazuya ISHIMURA

Education

Ph.D. (2007) The Graduate University for Advanced Studies (SOKENDAI), Japan (Science)
Thesis: "Development of Efficient Algorithms for Quantum Chemistry Calculations of Large Molecules" M.S. (2002) Kyoto University, Japan (Synthetic Chemistry and Biological Chemistry, Engineering)
B.S. (2000) Kyoto University, Japan (Industrial Chemistry, Engineering)

Professional Experience

  • Assistant Professor, Graduate School of System Informatics, Kobe University, May 2010 - Present
  • Visiting Researcher, Toyota Central R&D Labs., Inc., April 2008 - April 2010
  • Technical Staff, Institute for Molecular Science, April 2002 - March 2008

Area of Specialization

  1. Quantum Chemistry
  2. Molecular Electronic Structure and Spectra
  3. Scalable Electronic Structure Theory
  4. Applications for Excited and Ionized States
  5. Development of the GELLAN Quantum Chemistry Program

Awards, etc.

  • WATOC (World Association of Theoretical and Computational Chemists) 2005 Best Poster (2005)
  • 3rd APCTCC (Asia-Pacific Conference on Theoretical & Computational Chemistry) Best Poster Award (2007)

Selected Papers

  • "Ionized and excited states of ferrocene: Symmetry adapted cluster-configuration-interaction study", K. Ishimura, M. Hada, H. Nakatsuji, J. Chem. Phys. 117 6533-6537 (2002).
  • "A new parallel algorithm of MP2 energy calculations", K. Ishimura, P. Pulay, S. Nagase, J. Comput. Chem. 27 407-413 (2006).
  • "A new algorithm of two-electron repulsion integral calculations: a combination of Pople-Hehre and McMurchie-Davidson methods", K. Ishimura, S. Nagase, Theoret. Chem. Acc. 120 185-189 (2008).
  • "Dilithioplumbole: A Lead-Bearing Aromatic Cyclopentadienyl Analog", M. Saito, M. Sakaguchi, T. Tajima, K. Ishimura, S. Nagase, M. Hada, Science, 328 339-342 (2010).
  • "MPI/OpenMP hybrid parallel algorithm for Hartree-Fock calculations", K. Ishimura, K. Kuramoto, Y. Ikuta, S. Hyodo, J. Chem. Theory Comput. 6 1075-1080 (2010).
  • "MPI/OpenMP hybrid parallel implementation of second-order Møller-Plesset perturbation theory using numerical quadratures", K. Ishimura, S. Ten-no, Theor. Chem. Acc. (Festschrift for Shigeru Nagase) in press.

Hobby

  • Bowling, Badminton