Hiroyuki Nakashima
Head of Division four (Research leader) 

h.nakashimaqcri.or.jp  
Hobby  Playing with cats 
Author of
26  General coalescence conditions for the exact wave functions: Higherorder relations for twoparticle systems, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, J. Chem. Phys. , in press. 
25  Efficient antisymmetrization algorithm for the partially correlated wave functions in the free complement – local Schrödinger equation method, H. Nakashima and H. Nakatsuji, J. Chem. Phys. , in press. 
24  Solving the nonBornOppenheimer Schrödinger equation for hydrogen molecular ion with the free complement method II: Highlyaccurate electronic, vibrational, and rotational excited states, H. Nakashima, Y. Hijikata, and H. Nakatsuji, Astrophys. J. 770, 14419 (2013). 
23  Solving the Schrödinger and Dirac equations of atoms and molecules with massively parallel supercomputer, H. Nakashima, A. Ishikawa, Y. I. Kurokawa, and H. Nakatsuji, Proceedings of the 2012 Companion on High Performance Computing Networking, Storage and Analysis Companion (SC12) , in press. 
22  Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted clusterconfiguration interaction study, H. Nakashima, T. Shida, and H. Nakatsuji, J. Chem. Phys. 136, 214306113 (2012). 
21  SACCI methodology applied to molecular spectroscopy and photobiology, J. Hasegawa, T. Miyahara, H. Nakashima, and H. Nakatsuji, AIP Conf. Proc. Theory and Applications of Computational Chemistry (TACC) 1456, 101108 (2012). 
20  Solving the Schrödinger equation of hydrogen molecular ion in the magnetic field with the free complement method, A. Ishikawa, H. Nakashima, and H. Nakatsuji, Progress in Theoretical Chemistry and Physics (Proceedings of QSCPXVI), “Quantum Systems in Chemistry and Physics” 26, 255274 (2012). 
19  Analytical evaluations of exponentially correlated unlinked onecenter, three and fourelectron integrals, C. Wang, P. Mei, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A 85, 042512114 (2012). 
18  Accurate solutions of the Schrödinger and Dirac equations of H_{2}^{+}, HD^{+}, and HT^{+}: With and without BornOppenheimer approximation and under magnetic field, A. Ishikawa, H. Nakashima, and H. Nakatsuji, Chem. Phys. 401, 6272 (2012). (Special issue for Prof. D. Mukherjee) 
17  Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms, H. Nakashima and H. Nakatsuji, Theor. Chem. Acc. 725, 567574 (2011). (Special issue for Prof. P. Pyykkö) 
16  Solving the Schrödinger and Dirac equations for a hydrogen atom in the universe’s strongest magnetic fields with the free complement method, H. Nakashima and H. Nakatsuji, Astrophys. J. 725, 528533 (2010). 
15  LiH potential energy curves for ground and excited states with the free complement local Schrödinger equation method, A. Bande, H. Nakashima, and H. Nakatsuji, Chem. Phys. Lett. 496, 347350 (2010). 
14  Free complement method for solving the Schrödinger equation: how accurately can we solve the Schrödinger equation, H. Nakatsuji and H. Nakashima, Progress in Theoretical Chemistry and Physics dedicated to the proceedings of the 13th International Workshop on Qunatum Systems in Chemistry and Physics (QSCPXIII), “Advances in the Theory of Atomic and Molecular Systems” 4760 (2009). (Special issue for Prof. P. Piecuch) 
13  How does the free complement wave function become accurate and finally exact starting from the Slater and Gaussian initial functions for hydrogen atom?, H. Nakatsuji and H. Nakashima, Int. J. Quantum Chem. 109, 22482262 (2009). (Special issue for Prof. K. Hirao) 
12  Solving nonBorn Oppenheimer Schrödinger equation for hydrogen molecular ion and its isotopomers using the free complement method, Y. Hijikata, H. Nakashima, and H. Nakatsuji, J. Chem. Phys. 130, 024102111 (2009). 
11  How accurately does the free complement wave function of a helium atom satisfy the Schrödinger equation?, H. Nakashima and H. Nakatsuji, Phys. Rev. Lett. 101, 24040614 (2008). 
10  Solving the Schrödinger equation of helium and its isoelectronic ions with the exponential integral (Ei) function in the free iterative complement interaction method, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Chem. Chem. Phys. 10, 44864494 (2008). 
9  Solving the electron and electronnuclear Schrödinger equations for the excited states of helium atom with the free iterativecomplementinteraction method, H. Nakashima, Y. Hijikata, and H. Nakatsuji, J. Chem. Phys. 128, 154108110 (2008). 
8  Solving the electronnuclear Schrödinger equation of helium atom and its isoelectronic ions with the free iterativecomplementinteraction method, H. Nakashima and H. Nakatsuji, J. Chem. Phys. 128, 15410717 (2008). 
7  Solving the Schrödinger and Dirac equations of hydrogen molecular ion accurately by the free iterative complement interaction method, A. Ishikawa, H. Nakashima, and H. Nakatsuji, J. Chem. Phys. 128, 124103112 (2008). 
6  Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterativecomplementinteraction wave function, H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa, Phys. Rev. Lett. 99, 24040214 (2007). 
5  Solving the Schrödinger equation for helium atom and its isoelectronic ions with the free iterative complement interaction (ICI) method, H. Nakashima and H. Nakatsuji, J. Chem. Phys. 127, 224104114 (2007). 
4  On the O_{2} binding of Feporphyrin, Feporphycene, and Fecorrphycene complexes, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comput. Chem. 27, 13631372 (2006). 
3  On the reversible O_{2} binding of Feporphyrin complex, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comput. Chem. 27, 426433 (2006). 
2  Free iterativecomplementinteraction calculations of the hydrogen molecule, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A 72, 062502111 (2005). 
1  Analytically solving the relativistic DiracCoulomb equation for atoms and molecules, H. Nakatsuji and H. Nakashima, Phys. Rev. Lett. 95, 05040714 (2005). 
Invited lectures
6  Solving the Schrödinger equation of general molecule with the from atom to molecule method, The 17th Malaysian Chemical Congress (17th MCC), Kuala Lumpur, Malaysia, Oct. 1517 2012. 
5  Solving the Schrödinger and DiracCoulomb equations: Applications to a fewelectron atoms and molecules, The 14th Asian Chemical Congress (14th ACC), Bangkok, Thailand, Sep. 57 2011. 
4  Recent progress in accurately solving the Schrödinger equations of general atoms and molecules, Asian International Symposium – Theoretical and Computational Chemistry, Osaka, Japan, Mar. 28 2010. 
3  Recent progress in accurately solving the Schrödinger equations of general atoms and molecules, Of Molecules and Materials (A Survey of Recent Concepts), Kolkata, India, Dec. 2829 2009. 
2  Recent development in accurately solving the Schrödinger equations of general atoms and molecules, The 13th Asian Chemical Congress (13th ACC), Shanghai, China, Sep. 1416 2009. 
1  Toward accurate and predictive quantum chemistry – Solving the Schrödinger equations of a few electron atoms and molecules, QCRI JSTCREST Symposium, Kyoto, Japan, May 31 2008 (In Japanese). 
Contributed talk (International)
2  Solving the Schrödinger and DiracCoulomb equations with and without magnetic fields, XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCPXVI), Kanazawa, Japan, Sep. 1117 2011. 
1  Solving the Schrödinger and DiracCoulomb equations, Pacifichem 2010 (Symposium #10 Computational Quantum Chemistry: Theory and Interactions with Experiment in honor of Hiroshi Nakatsuji, Kimihiko Hirao, and Shigeru Nagase), Hawaii, USA, Dec. 1520 2010. 