Publications of ELSES and related methodologies

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" Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals " H. Teng, T. Fujiwara, T. Hoshi, T. Sogabe, S.-L. Zhang, S. Yamamoto, Phys. Rev. B 83, 165103, 12pp, (2011) ; Preprint (arXiv:1101.4768)

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" Large-scale Electronic Structure Calculation Theory and Applications " T. Fujiwara, S. Yamamoto, T. Hoshi, S. Nishino, H.Teng, T. Sogabe, S.-L. Zhang, M. Ikeda, M. Nakashima, N. Watanabe, Preprint (arXiv:1002.1202)

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" Novel algorithm of large-scale simultaneous linear equations " T. Fujiwara, T. Hoshi, S. Yamamoto, T. Sogabe and S-L. Zhang , J. Phys.: Condens. Matter 22, 074206 (6pp) (2010)

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" Large scale simulation of quantum mechanical molecular dynamics for nano-polycrystalline diamond "
T.Hoshi, T.Iitaka, M.Fyta, J. Phys.: CS 215, 012118 (2010) [FREE ACCESS]

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" Ultrathin gold nanowires " Takeo Hoshi, Yusuke Iguchi and Takeo Fujiwara (invited review article) to appear in Handbook of Nanophysics, Ed. Klaus D. Sattler, CRC Press, pp.36.1-18, (2010).
CRC PRESS (ISBN: 9781420075465)
Preprint (4.1MB)

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" Domain boundary formation in helical multishell gold nanowire " Takeo Hoshi, Takeo Fujiwara, J. Phys.: Condens. Matter 21, 272201 (7pp, Fast Track Communication) (2009) [FREE ACCESS] (Selected for IOP Select)

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" Development of simulation package 'ELSES' for extra-large-scale electronic-structure calculation "
T. Hoshi and T. Fujiwara, J. Phys.: Condens. Matter 21, 064233 (4pp) (2009); Preprint (arXiv:0808.1353)

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" On an application of the QMR_SYM method to complex symmetric shifted linear systems " T. Sogabe , T. Hoshi, S.-L. Zhang , T. Fujiwara, Proc. Appl. Math. Mech. 7, 2020081 - 2020082 (2009)[FREE ACCESS]

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" On a weighted quasi-residual minimization strategy of the QMR method for solving complex symmetric shifted linear systems " T. Sogabe, T. Hoshi, S.-L. Zhang, and T. Fujiwara, Electron. Trans. Numer. Anal. 31, pp. 126-140 (2008) [FREE ACCESS]

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" Large-scale electronic structure calculation theory and applications to nanostructure materials " T. Fujiwara and T. Hoshi, Appl. Surf. Sci. 254, 7781-7785 (2008)

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" Shifted Conjugate-Orthogonal-Conjugate-Gradient Method and Its Application to Double Orbital Extended Hubbard Model " S. Yamamoto, T. Sogabe, T. Hoshi, S.-L. Zhang and T. Fujiwara, J. Phys. Soc. Jpn. 77,114713, 8pp, (2008) [FREE ACCESS]

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" Theory of large-scale matrix computation and applications to electronic structure calculation" T. Fujiwara, T. Hoshi and S. Yamamoto, J. Phys.: Condens. Matter 20, 294202, 7pp (2008); Preprint (arXiv:0802.0748)

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" Ill-Contact Effects of d-Orbital Channels in Nanometer-Scale Conductor " Hiroshi Shinaoka, Takeo Hoshi and Takeo Fujiwara, J. Phys. Soc. Jpn. 77,114712, 7pp, (2008) [FREE ACCESS]

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" A numerical method for calculating the Green's function arising from electronic structure theory " T. Sogabe, T. Hoshi, S.-L. Zhang, and T. Fujiwara, Frontiers of Computational Science, pp. 189-195, Ed. Y. Kaneda, H. Kawamura and M. Sasai, Springer Verlag, Berlin Heidelberg (2007)
Preprint (math.NA/0602652)

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" Two-stage formation model and helicity of gold nanowires " Y. Iguchi, T. Hoshi, T. Fujiwara, Phys. Rev. Lett. 99, 125507, pp1-4 (2007); Preprint (cond-mat/0611738v2)

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" Charge and spin stripe in La_2-xSr_xNiO₄(x=1/3,1/2) " S. Yamamoto, T. Fujiwara and Y. Hatsugai, Phys. Rev. B 76, 165114 (2007); Preprint (arXiv:0704.3323)

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" Accuracy control in ultra-large-scale electronic structure calculation "
T. Hoshi, J. Phys.: Condens. Matter 19 365243, 7pp, (2007); Preprint (arXiv:0708.0127)

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" Large-scale electronic structure theory for simulating nanostructure process " T. Hoshi, T. Fujiwara, J. Phys.: Condens. Matter 18 10787-10802 (2006); Preprint (cond-mat/0610563)

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" Linear algebraic calculation of the Green's function for large-scale electronic structure theory " R. Takayama, T. Hoshi, T. Sogabe, S.-L. Zhang, and T. Fujiwara, Phys. Rev. B 73, 165108, pp.1-9 (2006); Preprint (cond-mat/0503394)

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" Large-scale electronic-structure theory and nanoscale defects formed in cleavage process of silicon " T. Hoshi, R. Takayama, Y Iguchi and T. Fujiwara, Physica B 376-377, pp. 975-978 (2006); Preprint (cond-mat/0508277)

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" Nanoscale structures formed in silicon cleavage studied with large-scale electronic structure calculations:
Surface reconstruction, steps, and bending " T. Hoshi, Y. Iguchi, and T. Fujiwara, Phys. Rev. B72, 075323 (2005); Preprint

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" Krylov subspace method for molecular dynamics simulation based on large-scale electronic structure theory " R. Takayama, T. Hoshi, T. Fujiwara, J. Phys. Soc. Jpn, vol. 73, No.6, pp.1519-1524 (2004); Preprint (cond-mat/0401498)

[1]

JST-CREST project “Novel Methodology of Electronic Structure Calculations by Combining Several Different Aspects” Project Leader : Takeo Fujiwara (Professor, The University of Tokyo)

[2]

Fujiwara Laboratory (The University of Tokyo)

[3]

Lists of all the recent papers and preprints of Fujiwara Laboratory

[4]

Lists of all the recent activities in conferences of Fujiwara Laboratory