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 sij-assisted rij 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). |