Hiroyuki Nakashima

(Last update: Apr. 14, 2009)

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Curriculum Vitae

Name	Hiroyuki Nakashima
Born	1979, Komaki, Aichi, Japan
Contact	h.nakashimaqcri.or.jp
Constellation	Aquarius
Blood type	Type-A (Probably)
Hobby	Cat, Skiing, Volleyball, Swimming, Billiard, Traveling, Hot spring, Eating delicious foods, Theoretical blood-type prediction
Motto	"The ideal is high and the target is low", "Waiting happiness with cats"
Thinking	"Why cat is so lovely."
Qualification	Software developper expert, Blood type checker, Expert how to live with cat, 2nd grade of Soroban calculation
Link	Research Map (In Japan), ORCID, Research Gate

1997	Graduation from Komaki-Minami High School in Aichi prefecture Admission of Kyoto University
2001	Bachelor's degree at Kyoto University
2003	Master's degree at Kyoto University, Graduate School of Engineering
2006	Ph.D. at Kyoto University, Graduate School of Engineering
2006	Postdoc. researcher at Kyoto University, Graduate School of Engineering
2007 - now	Head of Division four (Research leader) at Quantum Chemistry Research Institute (QCRI)

(last update: Sep. 1, 2011)

50	Exact theory applied to the lithium atom, H. Nakatsuji and H. Nakashima, J. Chem. Theory Comput. 20, 8001-8009 (2024).
49	Accurate scaling functions of the scaled Schrödinger equation. II. Variational examination of the correct scaling Functions with the free complement theory applied to the helium atom, H. Nakatsuji and H. Nakashima, J. Chem. Theory Comput. 20, 3749-3765 (2024).
48	Potential energy curves of the low-lying five ¹Σ⁺ and ¹Π states of a CH⁺ molecule based on the free complement - local Schrödinger equation theory and the chemical formula theory, H. Nakashima and H. Nakatsuji, J. Chem. Theory Comput. 19, 6733-6744 (2023).
47	Solving the Schrödinger equation of a planar model H₄ molecule, H. Nakashima and H. Nakatsuji, Chem. Phys. Lett. 815, 140359-1-7 (2023).
46	Direct local sampling method for solving the Schrödinger equation with the free complement - local Schrödinger equation theory, H. Nakatsuji and H. Nakashima, Chem. Phys. Lett. 806, 140002-1-9 (2022).
45	Potential curves of the lower nine states of Li₂ molecule: Accurate calculations with the free complement theory and the comparisons with the SAC/SAC-CI results, H. Nakatsuji and H. Nakashima, J. Chem. Phys. 157, 094109-1-14 (2022).
44	Accurate scaling functions of the scaled Schrödinger equation, H. Nakatsuji, H. Nakashima, and Y. I. Kurokawa, J. Chem. Phys. 156, 014113-1-14 (2022).
43	Free complement s_ij-assisted r_ij theory: Variational calculation of the quintet state of a carbon atom, H. Nakashima and H. Nakatsuji, Phys. Rev. A 102, 052835-1-15 (2020).
42	Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Chem. Chem. Phys. 22, 13489-13497 (2020).
41	Solving the Schrödinger equation of atoms and molecules using one- and two-electron integrals only, H. Nakatsuji, H. Nakashima, and Y. I. Kurokawa, Phys. Rev. A 101, 062508-1-10 (2020).
40	Inverse Hamiltonian method assisted by the complex scaling technique for solving the Dirac-Coulomb equation: Helium isoelectronic atoms, H. Nakashima and H. Nakatsuji, Chem. Phys. Lett. 749, 137447-1-7 (2020).
39	Solving the Schrödinger equation with the free-complement chemical-formula theory. Variational study of the ground and excited states of Be and Li atoms, H. Nakatsuji and H. Nakashima, J. Chem. Phys. 150, 044105-1-24 (2019).
38	Solving the Schrödinger equation of hydrogen molecule with the free-complement variational theory: Essentially exact potential curves and vibrational levels of the ground and excited states of Σ symmetry, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Chem. Chem. Phys. 21, 6327-6340 (2019).
37	Solving the Schrödinger equation of hydrogen molecule with the free complement - local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ, H. Nakashima and H. Nakatsuji, J. Chem. Phys. 149, 244116-1-15 (2018).
36	Solving the Schrödinger equation of atoms and molecules with the free-complement chemical-formula theory: First-row atoms and small molecules, H. Nakatsuji, H. Nakashima, and Y. I. Kurokawa, J. Chem. Phys. 149, 114106-1-16 (2018).
35	Solving the Schrödinger equation of atoms and molecules: Chemical-formula theory, free-complement chemical-formula theory, and intermediate variational theory, H. Nakatsuji, H. Nakashima, and Y. I. Kurokawa, J. Chem. Phys. 149, 114105-1-14 (2018).
34	Solving the Schrödinger equations of organic and inorganic molecules by the K computer, H. Nakatsuji, H. Nakashima, Y. I. Kurokawa, and T. Miyahara, HPCI Research Report 2, 39-45 (2017).
33	Analytical potential curve from Non-Born-Oppenheimer wave function: Application to hydrogen molecular ion, H. Nakashima and H. Nakatsuji, AIP Conf. Proc. 1790, 020017-1-4 (2016).
32	General coalescence conditions for the exact wave functions: Higher-order relations for Coulombic and non-Coulombic systems, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, Adv. In Quantum Chem. 73, 59-79 (2016).
31	Solving the Schrödinger equation of molecules by relaxing the antisymmetry rule: Inter-exchange theory, H. Nakatsuji and H. Nakashima, J. Chem. Phys. 142, 194101-1-10 (2015).
30	Free-complement local-Schrödinger-equation method for solving the Schrödinger equation of atoms and molecules. Basic theories and features, H. Nakatsuji and H. Nakashima, J. Chem. Phys. 142, 084117-1-18 (2015).
29	Electronic excitation spectra of doublet anion radicals of cyanobenzene and nitrobenzene derivatives: SAC-CI theoretical studies, H. Nakashima, Y. Honda, T. Shida, and H. Nakatsuji, Mol. Phys. 113, 1728-1739 (2015). (Special issue for Prof. N. C. Handy)
28	General coalescence conditions for the exact wave functions II: Higher-Order relations for many-particle systems, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, J. Chem. Phys. 140, 214103-1-11 (2014).
27	Non-Born-Oppenheimer potential energy curve: Hydrogen molecular ion with highly accurate free complement method, H. Nakashima and H. Nakatsuji, J. Chem. Phys. 139, 074105-1-9 (2013).
26	General coalescence conditions for the exact wave functions: Higher-order relations for two-particle systems, Y. I. Kurokawa, H. Nakashima, and H. Nakatsuji, J. Chem. Phys. 139, 044114-1-7 (2013).
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. 139, 044112-1-16 (2013).
24	Solving the non-Born-Oppenheimer Schrödinger equation for hydrogen molecular ion with the free complement method II: Highly-accurate electronic, vibrational, and rotational excited states, H. Nakashima, Y. Hijikata, and H. Nakatsuji, Astrophys. J. 770, 144-1-9 (2013).
23	Solving the Schrödinger and Dirac equations of atoms and molecules with massively parallel super-computer, H. Nakashima, A. Ishikawa, Y. I. Kurokawa, and H. Nakatsuji, High Performance Computing, Networking, Storage and Analysis (SCC), 2012 SC Companion, 1394 (2012).
22	Electronic excitation spectra of radical anions of cyanoethylenes and cyanobenzenes: Symmetry adapted cluster-configuration interaction study, H. Nakashima, T. Shida, and H. Nakatsuji, J. Chem. Phys. 136, 214306-1-13 (2012).
21	SAC-CI methodology applied to molecular spectroscopy and photo-biology, J. Hasegawa, T. Miyahara, H. Nakashima, and H. Nakatsuji, AIP Conf. Proc. Theory and Applications of Computational Chemistry (TACC) 1456, 101-108 (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 QSCP-XVI), "Quantum Systems in Chemistry and Physics" 26, 255-274 (2012). (Editted by Prof. K. Nishikawa et al.)
19	Analytical evaluations of exponentially correlated unlinked one-center, three- and four-electron integrals, C. Wang, P. Mei, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A 85, 042512-1-14 (2012).
18	Accurate solutions of the Schrödinger and Dirac equations of H₂⁺, HD⁺, and HT⁺: With and without Born-Oppenheimer approximation and under magnetic field, A. Ishikawa, H. Nakashima, and H. Nakatsuji, Chem. Phys. 401, 62-72 (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. 129, 567-574 (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, 528-533 (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, 347-350 (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 (Proceedings of QSCP-XIII), "Advances in the Theory of Atomic and Molecular Systems" 19, 47-60 (2009). (Editted by Prof. P. Piecuch et al.)
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, 2248-2262 (2009). (Special issue for Prof. K. Hirao)
12	Solving non-Born 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, 024102-1-11 (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, 240406-1-4 (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, 4486-4494 (2008).
9	Solving the electron and electron-nuclear Schrödinger equations for the excited states of helium atom with the free iterative-complement-interaction method, H. Nakashima, Y. Hijikata, and H. Nakatsuji, J. Chem. Phys. 128, 154108-1-10 (2008).
8	Solving the electron-nuclear Schrödinger equation of helium atom and its isoelectronic ions with the free iterative-complement-interaction method, H. Nakashima and H. Nakatsuji, J. Chem. Phys. 128, 154107-1-7 (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, 124103-1-12 (2008).
6	Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function, H. Nakatsuji, H. Nakashima, Y. Kurokawa, and A. Ishikawa, Phys. Rev. Lett. 99, 240402-1-4 (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, 224104-1-14 (2007).
4	On the O₂ binding of Fe-porphyrin, Fe-porphycene, and Fe-corrphycene complexes, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comput. Chem. 27, 1363-1372 (2006).
3	On the reversible O₂ binding of Fe-porphyrin complex, H. Nakashima, J. Hasegawa, and H. Nakatsuji, J. Comput. Chem. 27, 426-433 (2006).
2	Free iterative-complement-interaction calculations of the hydrogen molecule, Y. Kurokawa, H. Nakashima, and H. Nakatsuji, Phys. Rev. A 72, 062502-1-11 (2005).
1	Analytically solving the relativistic Dirac-Coulomb equation for atoms and molecules, H. Nakatsuji and H. Nakashima, Phys. Rev. Lett. 95, 050407-1-4 (2005).

(last update: Oct. 1, 2012)

4	Exact potential energy surface and reaction path search, H. Nakashima, IQCE-NEWS Forum No. 114, 1 (2024).
3	Toward breakthrough of astrochemistry with challenge of highly accurate quantum chemistry , H. Nakashima, Frontier (by Japan Society of Theoretical Chemistry) Vol. 6, No. 3, 102-109 (2024).
2	Schrödinger-level quantum chemistry for atoms and molecules in space, H. Nakashima, Low Temperature Science (Evolution of Molecules in Space) 78, 199-209 (2020) (ISSN 1880-7593).
1	Solving the Schrödinger equations of some organic molecules with superparallel computer TSUBAME, H. Nakatsuji and H. Nakashima, TSUBAME e-Science J. 11, 8-12, 24-29 (2014).

(last update: Sep. 22, 2011)

26	(In progress), H. Nakashima and H. Nakatsuji, The 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11), Kobe, Japan, Apr. 21-25 (2025).
25	Recent highly accurate calculations of small atoms and molecules by solving the Schrödinger equations with the free complement theory, H. Nakashima and H. Nakatsuji, The 8th Japan-Czech-Slovakia (JCS) International Symposium on Theoretical Chemistry (JCS8), Sapporo, Japan, Jun. 17-21 (2024).
24	Application of exact quantum chemistry for chemical study, H. Nakashima and H. Nakatsuji, The Society of Reaction Path Search Symposium (SRPS2023), Osaka Metropolitan University, Osaka, Sep. 11 (2023) (In Japanese).
23	Application of exact quantum chemistry for chemical study, H. Nakashima and H. Nakatsuji, 15th Symposium of Innovative Quantum Chemistry, Campus Plaza Kyoto, Kyoto, May. 27 (2023) (In Japanese).
22	Solving Schrödinger equation of small molecules with free complement theory, H. Nakashima and H. Nakatsuji, The 10th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC-10), Quy Nhon, Vietnam, Feb. 19-23 (2023). (Plenary lecture of Pople Medal 2020)
21	Implementation of Slater-type one-center atomic integrals for accurate variational calculations of small atoms by free complement theory, H. Nakashima and H. Nakatsuji, The 9th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC9), Sydney, Australia, Sep. 30-Oct. 4 (2019). (Invited Communication)
20	Potential energy curves and nature of chemical bonds studied by the free complement variational (FC-V) theory, H. Nakashima, Y. I. Kurokawa, and H. Nakatsuji, 7th Japan-Czech-Slovakia Symposium on Theoretical Chemistry (7th JCS), Prague, Czech, Jun. 21-24 (2018). (Invited Poster)
19	Solving the Schrödinger equations: Variational and exact calculations of small atoms and molecules by the free complement theory, H. Nakashima, Y. I. Kurokawa, and H. Nakatsuji, The 5th International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers, Osaka City University, Osaka, Japan, Mar. 29-30 (2018).
18	Important and interesting message from the exact Non-BO solutions of the Schrödinger equation by the free-complement methodology, H. Nakashima and H. Nakatsuji, 2nd International Symposium on Quantum Chemistry, Kwansei Gakuin University, Hyogo, Japan, Nov. 8 (2017).
17	Solving the BO and Non-BO Schrödinger equations and analytical potential curves of small molecules with the free complement method, H. Nakashima and H. Nakatsuji, The 5th Awaji International Workshop on "Electron Spin Science & Technology: Biological and Materials Science Oriented Applications" (5th AWEST 2017), Awaji-Yumebutai, Hyogo, Japan, Jun. 18-21 (2017).
16	Solving the Non-BO Schrödinger equations and analytical potential curves of small molecules with the free complement method, H. Nakashima and H. Nakatsuji, The 4th OCU International WS on Quantum Chemistry/Quantum Chemical Calculations on Quantum Computers: Quantum Algorithms 2017, Osaka City University, Osaka, Japan, Mar. 29-30 (2017).
15	Exact non-BO calculations and analytical potential energy surface, H. Nakashima and H. Nakatsuji, New Frontier of Chemical Reaction Route Exploration 2016, Kyoto Kyoiku-Bunka Center, Kyoto, Japan, Sep. 12 (2016) (In Japanese).
14	Solving the BO and Non-BO Schrödinger equations of small molecules by the free complement method, H. Nakashima and H. Nakatsuji, Twenty-first International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXI), Vancouver, Canada, Jul. 2-9 (2016).
13	(Canceled) Exact non-BO calculations and analytical potential energy surface, H. Nakashima and H. Nakatsuji, 4th CUTE Symposium, Mie University, Tsu, Japan, Jun. 16 (2016) (In Japanese).
12	Solving the Schrödinger equations of interstellar molecules, H. Nakashima and H. Nakatsuji, Computational Chemistry (CC) Symposium in 12th International Conference of Computational Methods in Sciences and Engineering (ICCMSE2016), Athens, Greece, Mar. 17-20 (2016).
11	Solving the Schrödinger equations of interstellar molecules, H. Nakashima and H. Nakatsuji, Kobe Workshop for Material Design on Strongly Correlated Electrons in Molecules and Materials, RIKEN(AICS), Kobe, Japan, Feb. 17-18 (2016).
10	Solving the Schrödinger equations of organic and inorganic molecules with the super-parallel computers, H. Nakashima, Y. I. Kurokawa, and H. Nakatsuji, High Performance Computing Chemistry (HPCC) Workshop, RIKEN(AICS), Kobe, Japan, Dec. 1 (2015) (In Japanese).
9	Solving the Schrödinger equation and constructing accurate database from interstellar molecules to general organic and inorganic molecules, H. Nakashima and H. Nakatsuji, 6th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry (6th JCS) Smolenice Castle (near Bratislava), Slovakia, Oct. 11-15 (2015).
8	Highly accurate quantum chemical calculations of intersteller molecules, H. Nakashima and H. Nakatsuji, Meeting of NAOJ, National Astronomical Observatory of Japan, Tokyo (Mitaka), Japan, Apr. 4 (2014) (In Japanese).
7	Highly accurate quantum chemical calculations of intersteller molecules, H. Nakashima and H. Nakatsuji, Kaiso-to-Zentai symposium, Nagoya, Japan, Feb. 20-21 (2014) (In Japanese).
6	Solving the Schrödinger equation of general molecule with the from atom to molecule method, H. Nakashima and H. Nakatsuji, The 17th Malaysian Chemical Congress (17th MCC), Kuala Lumpur, Malaysia, Oct. 15-17 (2012).
5	Solving the Schrödinger and Dirac-Coulomb equations: Applications to a few-electron atoms and molecules, H. Nakashima and H. Nakatsuji, The 14th Asian Chemical Congress (14th ACC), Bangkok, Thailand, Sep. 5-7 (2011).
4	Recent progress in accurately solving the Schrödinger equations of general atoms and molecules, H. Nakashima and H. Nakatsuji, Asian International Symposium - Theoretical and Computational Chemistry, Kindai University, Osaka, Japan, Mar. 28 (2010).
3	Recent progress in accurately solving the Schrödinger equations of general atoms and molecules, H. Nakashima and H. Nakatsuji, Of Molecules and Materials (A Survey of Recent Concepts), Kolkata, India, Dec. 28-29 (2009).
2	Recent development in accurately solving the Schrödinger equations of general atoms and molecules, H. Nakashima and H. Nakatsuji, The 13th Asian Chemical Congress (13th ACC), Shanghai, China, Sep. 14-16 (2009).
1	Toward accurate and predictive quantum chemistry - Solving the Schrödinger equations of a few electron atoms and molecules, H. Nakashima and H. Nakatsuji, QCRI JST-CREST Symposium, Kyoto, Japan, May 31 (2008) (In Japanese).

(last update: Sep. 22, 2011)

3	Solving the Schrödinger equations of interstellar molecules, H. Nakashima and H. Nakatsuji, The 7th Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7), Kaohsiung, Taiwan, Jan. 25-28 (2016).
2	Solving the Schrödinger and Dirac-Coulomb equations with and without magnetic fields, H. Nakashima and H. Nakatsuji, XVIth International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XVI), Kanazawa, Japan, Sep. 11-17 (2011).
1	Solving the Schrödinger and Dirac-Coulomb equations, H. Nakashima and H. Nakatsuji, 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. 15-20 (2010).

(last update: Oct. 1, 2012)

3	2020 Pople Medal, Dr. Hiroyuki Nakashima received the 2020 Pople Medal, which is the prize on the Asia-Pacific Association of Theoretical & Computational Chemists (APATCC) for an outstanding younger theoretical/computational chemist. See http://www.apatcc.org/awards.html. Jan. 18 (2020).
2	The 15th International Congress of Quantum Chemistry (The 15th ICQC) (Beijing, China), Best Poster Awards, Solving the Schrödinger equations by the FC-LSE method: Application to some organic molecules. I, H. Nakashima, Y. I. Kurokawa, and H. Nakatsuji, Jun. 8-13 (2015).
1	K-computer Symposium 2012 (Kobe, Japan), Poster Awards (Semi Grand Prix), Solving the Schrödinger and Dirac equations of atoms and molecules with massively parallel computer, H. Nakashima, A. Ishikawa, Y. Kurokawa, and H. Nakatsuji, Jun. 14,15 (2012). (Sent as a SC12 reporter of RIKEN to SC12 conference in Salt Lake City (USA) on Nov. 12-17 2012 and performed poster presentation)