• 5447 Citations
  • 37 h-Index
1990 …2019

Research output per year

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Article

Energy density analysis with Kohn-Sham orbitals

Nakai, H., 2002 Sep 2, In : Chemical Physics Letters. 363, 1-2, p. 73-79 7 p.

Research output: Contribution to journalArticle

91 Citations (Scopus)

Energy expression of the chemical bond between atoms in metal oxides

Shinzato, Y., Saito, Y., Yoshino, M., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2011 Jul 1, In : Journal of Physics and Chemistry of Solids. 72, 7, p. 853-861 9 p.

Research output: Contribution to journalArticle

5 Citations (Scopus)

Estimation of redox potential of strained si by density functional theory calculation

Sakata, K., Ishizaki, S., Nakai, H. & Homma, T., 2008 Mar 13, In : Journal of Physical Chemistry C. 112, 10, p. 3538-3542 5 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

Nishizawa, H., Hoshino, M., Imamura, Y. & Nakai, H., 2012 Jan 10, In : Chemical Physics Letters. 521, p. 142-149 8 p.

Research output: Contribution to journalArticle

9 Citations (Scopus)

Extension and acceleration of relativistic density functional theory based on transformed density operator

Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 Apr 28, In : Journal of Chemical Physics. 150, 16, 164104.

Research output: Contribution to journalArticle

Open Access
1 Citation (Scopus)

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Hayami, M., Seino, J. & Nakai, H., 2014 Jul 30, In : Journal of Computational Chemistry. 35, 20, p. 1517-1527 11 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
16 Citations (Scopus)

Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

Nakai, H., Kurabayashi, Y., Katouda, M. & Atsumi, T., 2007 Apr 11, In : Chemical Physics Letters. 438, 1-3, p. 132-138 7 p.

Research output: Contribution to journalArticle

30 Citations (Scopus)

Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions

Imamura, Y., Takahashi, A., Okada, T., Ohno, T. & Nakai, H., 2010 Mar 26, In : Physical Review B - Condensed Matter and Materials Physics. 81, 11, 115136.

Research output: Contribution to journalArticle

1 Citation (Scopus)

Extension of energy density analysis to treating chemical bonds in molecules

Nakai, H. & Kikuchi, Y., 2005 Mar 1, In : Journal of Theoretical and Computational Chemistry. 4, 1, p. 317-331 15 p.

Research output: Contribution to journalArticle

34 Citations (Scopus)

Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

Imamura, Y., Baba, T. & Nakai, H., 2009 Jul 20, In : Chemistry Letters. 38, 6, p. 528-529 2 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
109 Citations (Scopus)
13 Citations (Scopus)

Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms

Nakata, A., Imamura, Y. & Nakai, H., 2007 Jul 1, In : Journal of chemical theory and computation. 3, 4, p. 1295-1305 11 p.

Research output: Contribution to journalArticle

33 Citations (Scopus)

Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Touma, T., Kobayashi, M. & Nakai, H., 2011 Dec 1, In : Theoretical Chemistry Accounts. 130, 4-6, p. 701-709 9 p.

Research output: Contribution to journalArticle

10 Citations (Scopus)

Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

Yoshikawa, T., Doi, T. & Nakai, H., 2019 Jun 16, In : Chemical Physics Letters. 725, p. 18-23 6 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Fractional-occupation-number based divide-and-conquer coupled-cluster theory

Yoshikawa, T. & Nakai, H., 2018 Nov 16, In : Chemical Physics Letters. 712, p. 184-189 6 p.

Research output: Contribution to journalArticle

1 Citation (Scopus)
10 Citations (Scopus)

Frozen-orbital analysis of the excited states of metal complexes in high symmetry: Oh case

Nakai, H., Morita, H. & Nakatsuji, H., 1996 Dec 1, In : Journal of physical chemistry. 100, 39, p. 15753-15759 7 p.

Research output: Contribution to journalArticle

8 Citations (Scopus)
3 Citations (Scopus)
9 Citations (Scopus)

Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

Kobayashi, M., Szabados, Á., Nakai, H. & Surján, P. R., 2010 Jul 13, In : Journal of chemical theory and computation. 6, 7, p. 2024-2033 10 p.

Research output: Contribution to journalArticle

35 Citations (Scopus)

Governing factors of supports of ammonia synthesis in an electric field found using density functional theory

Murakami, K., Tanaka, Y., Hayashi, S., Sakai, R., Hisai, Y., Mizutani, Y., Ishikawa, A., Higo, T., Ogo, S., Seo, J. G., Tsuneki, H., Nakai, H. & Sekine, Y., 2019 Aug 14, In : Journal of Chemical Physics. 151, 6, 064708.

Research output: Contribution to journalArticle

Open Access
3 Citations (Scopus)
2 Citations (Scopus)

Grid-based energy density analysis: Implementation and assessment

Imamura, Y., Takahashi, A. & Nakai, H., 2007 Jan 29, In : Journal of Chemical Physics. 126, 3, 034103.

Research output: Contribution to journalArticle

23 Citations (Scopus)
49 Citations (Scopus)
25 Citations (Scopus)

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Nakata, A., Imamura, Y. & Nakai, H., 2006 Aug 22, In : Journal of Chemical Physics. 125, 6, 064109.

Research output: Contribution to journalArticle

53 Citations (Scopus)

Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Sodeyama, K., Nishizawa, H., Hoshino, M., Kobayashi, M. & Nakai, H., 2007 Jan 12, In : Chemical Physics Letters. 433, 4-6, p. 409-415 7 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)
3 Citations (Scopus)

Implementation of divide-and-conquer method including hartree-fock exchange interaction

Akama, T., Kobayashi, M. & Nakai, H., 2007 Sep 1, In : Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

Research output: Contribution to journalArticle

97 Citations (Scopus)

Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

Kobayashi, M. & Nakai, H., 2006 Mar 10, In : Chemical Physics Letters. 420, 1-3, p. 250-255 6 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

Romero, J., Charry, J. A., Nakai, H. & Reyes, A., 2014 Jan 20, In : Chemical Physics Letters. 591, p. 82-87 6 p.

Research output: Contribution to journalArticle

6 Citations (Scopus)
4 Citations (Scopus)
21 Citations (Scopus)

Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)

Kinetic energy decomposition scheme based on information theory

Imamura, Y., Suzuki, J. & Nakai, H., 2013 Dec 15, In : Journal of Computational Chemistry. 34, 32, p. 2787-2795 9 p.

Research output: Contribution to journalArticle

Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

Imamura, Y., Kobayashi, R. & Nakai, H., 2011 Mar 28, In : Journal of Chemical Physics. 134, 12, 124113.

Research output: Contribution to journalArticle

23 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

Imamura, Y., Kobayashi, R. & Nakai, H., 2011 Sep 6, In : Chemical Physics Letters. 513, 1-3, p. 130-135 6 p.

Research output: Contribution to journalArticle

22 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 May 30, In : Journal of Computational Chemistry. 34, 14, p. 1218-1225 8 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 245-251 7 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

Imamura, Y., Suzuki, K., Iizuka, T. & Nakai, H., 2015 Jan 2, In : Chemical Physics Letters. 618, p. 30-36 7 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)

Linear-scaling divide-and-conquer second-order Møller-Plesset perturbation calculation for open-shell systems: Implementation and application

Yoshikawa, T., Kobayashi, M. & Nakai, H., 2011 Oct 1, In : Theoretical Chemistry Accounts. 130, 2-3, p. 411-417 7 p.

Research output: Contribution to journalArticle

20 Citations (Scopus)
16 Citations (Scopus)

Local response dispersion method in periodic systems: Implementation and assessment

Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 Feb 15, In : Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

Research output: Contribution to journalArticle

2 Citations (Scopus)
38 Citations (Scopus)
28 Citations (Scopus)
17 Citations (Scopus)