Hiroshi Nakatsuji

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Hiroshi Nakatsuji ( Japanese 中 辻 博 , Nakatsuji Hiroshi ; born November 21, 1943 in Osaka Prefecture ) is a Japanese theoretical chemist ( quantum chemistry ).

Nakatsuji studied in Kyoto, where he was a student of Teijirō Yonezawa (1923-2008), who in turn was a student of Ken'ichi Fukui . He is director of the Quantum Chemistry Research Institute in Kyoto.

In the 2000s he developed a general method for solving the Schrödinger equation and Dirac equation for atoms and molecules (i.e. with Coulomb interaction). It is an analytical method; it includes an iterative complement formation for the wave functions (Iterative Complement Interaction (ICI) method or Free Complement (FC) method) and variation methods. In order to deal with the singularity of the Coulomb potential, he introduced the inverse and scaled Schrödinger equation, both equivalent to the original Schrödinger equation but without the singularity problem.

He also developed the SAC-CI theory for excited and ionized states of molecules (1978, with K. Hirao) and the Dipped Adcluster Model (DAM, 1987) for the interaction of surfaces with molecules (chemisorption, catalysis), a theory of direct Determination of the density matrix (1976) and a theory of the forces between molecules from molecular geometry (using the Feynman-Hellmann theorem, 1973). He also developed a theory of chemical shifts in NMR including relativistic effects on heavy atoms.

In 2016 he was the first to receive the Schrödinger Medal . He is a member of the International Academy of Quantum Molecular Science . In 1991 he was awarded the Physical Chemistry Prize of the Japanese Chemical Society and in 2004 the Japanese Chemical Society Prize. In 2009 he received the Fukui Medal and in 2011 the Senior CMOA Medal.

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About his general analytical method for the Schrödinger equation of atoms and molecules:

  • Structure of the Exact Wave Function, Part 1, J. Chem. Phys., Volume 113, 2000, pp. 2349-2956, Part 2 (Iterative Configuration Interaction Method) with Ernest Davidson , Volume 115, 2001, pp. 2000-2006 , Part 3 (Exponential Approach), Volume 115, 2001, pp. 2465-2475, Part 4 (Excited States from Exponential Approach and Comparative Calculations by the Iterative Configuration Interaction and Extended Coupled Cluster Theories), Volume 116, 2002, p. 1811 -1824, Part 5 (Iterative Configuration Interaction Method for Molecular Systems within Finite Basis) with M. Ehara, Volume 117, 2002, pp. 9-12
  • Inverse Schrödinger Equation and the Exact Wave Function, Rev. A 65, 052122 (2002).
  • Scaled Schrödinger Equation and the Exact Wave Function, Phys. Rev. Lett. 93, 030403 (2004).
  • General Method of Solving the Schrödinger Equation of Atoms and Molecules, Phys. Rev. A, 72, 062110 (2005).
  • with Y. Kurokawa, H. Nakashima: Free ICI (Iterative Complements Interaction) Calculations of Hydrogen Molecule, Phys. Rev. A, 72, 062502 (2005).
  • with H. Nakashima: Analytically Solving the Dirac-Coulomb Equation for Atoms and Molecules, Phys. Rev. Lett., 95, 050407 (2005).
  • with H. Nakashima: Solving the Schrödinger Equation for Helium Atom and Its Isoelectronic Ions with the Free Iterative Complement Interaction (ICI) Method, J. Chem. Phys. 127: 224104 (2007).
  • with H. Nakashima, Y. Kurokawa, A. Ishikawa: Solving the Schrödinger Equation of Atoms and Molecules without Analytical Integration Based on the Free Iterative-Complement-Interaction Wave Function, Phys. Rev. Lett, 99, 240402 (2007).
  • Discovery of a General Method of Solving the Schrödinger and Dirac Equations That Opens a Way to Accurately Predictive Quantum Chemistry, Acc. Chem. Res., Volume 45, 2012, pp. 1480-1490

Web links

Individual evidence

  1. ↑ Nakatsuji, K. Hirao, cluster expansion of the Wave Function. Pseudo-Orbital Theory Applied to Spin Correlation, Chem. Phys. Lett., 47 (3), 569-571 (1977)
  2. ↑ Nakatsuji, Hirao, cluster expansion of the Wave Function. Symmetry-Adapted-Cluster (SAC) Expansion, Its Variational Determination, and Extension of Open-Shell Orbital Theory, J. Chem. Phys., 68 (5), 2053-2065 (1978)
  3. ↑ Nakatsuji, Hirao, cluster expansion of the Wave Function. Pseudo-Orbital Theory Based on the SAC Expansion and Its Application to the Spin Density of Open-Shell Systems, J. Chem. Phys., 68 (9), 4279-4291 (1978)
  4. ↑ Nakatsuji, Dipped Adcluster Model for Chemisorptions and Catalytic Reactions on a Metal Surface, J. Chem. Phys., 87 (8), 4995-5001
  5. ↑ Nakatsuji, Dipped Adcluster Model for Chemisorption and Catalytic Reactions, Progress in Surface Science, Vol. 54, p. 1-68 (1997).
  6. ↑ Nakatsuji, Equation for the direct determination of the density matrix, Phys. Rev., A14, 41 (1976)
  7. ↑ Nakatsuji, Equation for the direct determination of the density matrix: Time-Dependent Density Equation and perturbation theory, Theor. Chem. Acc. 102, 97-104 (1999)
  8. ↑ Nakatsuji, Electrostatic Force Theory for a Molecule and Interacting Molecules I. Concept and Illustrative Applications, J. Am. Chem. Soc., 95 (2), 345 (1973).
  9. ↑ Nakatsuji, T. Koga, Force Models for Molecular Geometry, in: BM Deb (Ed.), The Force Concept in Chemistry, Van Nostrand Reinhold, New York, 1981, Chapter 3, pp. 137-217.
  10. ↑ Nakatsuji, K. Kanda, T. Yonezawa, Force in SCF Theories, Chem. Phys. Lett., 75 (2), 340 (1980)
  11. ↑ H. Nakatsuji, K. Kanda, K. Endo, T. Yonezawa: Theoretical Study of the Metal Chemical Shift in Nuclear Magnetic Resonance. Ag, Cd, Cu, and Zn Complexes, J. Am. Chem. Soc., 106, 4653 (1984)
personal data
SURNAME Nakatsuji, Hiroshi
ALTERNATIVE NAMES 中 辻 博 (Japanese)
BRIEF DESCRIPTION Japanese theoretical chemist (quantum chemistry)
DATE OF BIRTH November 21, 1943
PLACE OF BIRTH Osaka prefecture