Recent papers and preprints (Fujiwara Group)
(Last updated: February 12, 2010)
This is the recent
papers and preprints of
the Fujiwara Group.
Each work is classified into the following categories.
 BL : Beyond LDA (Strongly correlated electron)
 LS : Largescale electronic structure calculation
and/or nanostructure process
 CP : CarParrinello (first principle) molecular dynamics
 QC : Quasi crystals
 OT : Other fields including experiment and numerical method
Here is the incomplete list of recent papers.
The complete one is now under preparation.

LS
" Largescale 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)

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

CP,
LS
" A hierarchical research by largescale and ab initio electronic structure theories
 Si and Ge cleavage and stepped (111)2x1 surfaces  "
Takeo Hoshi, Masakazu Tanikawa, Akira Ishii
to appear in Physica E,
Preprint (arxiv:0912.4970)

LS
" Large scale simulation of quantum mechanical molecular dynamics for nanopolycrystalline diamond
"
T.Hoshi, T.Iitaka, M.Fyta
to appear in J. Phys. Conf. Ser.
Preprint (arXiv:0908.4469, poor graphics)
Preprint (better graphics, 4.3MB)

LS
" Ultrathin gold nanowires
"
Takeo Hoshi, Yusuke Iguchi and Takeo Fujiwara
(invited review article)
to appear in Handbook of Nanophysics, Ed. Klaus D. Sattler, Taylor&Francis Publisher.
Preprint (4.1MB)

BL
" Electronic structure of perovskitetype transition metal oxides LaMO_{3} (M=Ti∼Cu) by U+GW approximation "
Y. Nohara, S. Yamamoto and T. Fujiwara
Phys. Rev. B 79, 195110 (2009)

LS
" 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 TO FULL TEXT]
Selected for IOP Select
Preprint (arXiv:0903.1819 [condmat.mtrlsci], poor graphics)
Preprint (better graphics, 2.5MB)
Animation of Fig.1(a)
Animation of Fig.1(b)
Animation of Fig.2(a)(d)

LS ,
NM
" 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)

LS ,
NM
" On a weighted quasiresidual 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. 126140 (2008) [FREE ACCESS TO FULL TEXT]

LS
" Largescale electronic structure calculation theory and applications to nanostructure materials "
T. Fujiwara and T. Hoshi
Appl. Surf. Sci. 254, 77817785 (2008)

LS ,
NM,
BL
" Shifted ConjugateOrthogonalConjugateGradient 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)
Preprint (arXiv:0802.0748 [condmat.mtrlsci], poor graphics)

BL
" GW approximation with LSDA+U method and applications to NiO, MnO and V_{2}O_{3}
"
S. Kobayashi, Y. Nohara, S. Yamamoto and T. Fujiwara
Phys. Rev. B 78, 155112 (2008)
Preprint (arXiv:0809.4568 [condmat.strel])
LS,
NM
" 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. 189195,
Ed. Y. Kaneda, H. Kawamura and M. Sasai, Springer Verlag, Berlin Heidelberg (2007)
Preprint (math.NA/0602652)

LS
" IllContact Effects of dOrbital Channels in NanometerScale Conductor
"
Hiroshi Shinaoka, Takeo Hoshi and Takeo Fujiwara
J. Phys. Soc. Jpn. 77,114712, 7pp, (2008)
Preprint (arXiv:0809.3078, Condensed Matter)

LS,
NM
" Ultralargescale electronic structure theory and numerical algorithm
"
T. Hoshi
数理解析研究所講究録1614,
計算科学の基盤技術としての高速アルゴリズムとその周辺,
pp4052, 京都大学数理解析研究所, 京都, 2008
Preprint (arXiv:0808.3287, Numerical Analysis (math.NA), poor graphics)
Preprint (better graphics, 0.8MB)

BL
" Electronic structure of ferromagnetic bccFe, fccNi and antiferromagnetic
NiO in the LDA+DMFT method
"
O. Miura and T. Fujiwara
Phys. Rev. B 77, 195124 (2008)
Preprint (arXiv:0809.4409 [condmat.strel])

LS
" Development of simulation package 'ELSES' for extralargescale electronicstructure calculation
"
T. Hoshi and T. Fujiwara
J. Phys.: Condens. Matter 21, 064233 (4pp) (2009)
Preprint (arXiv:0808.1353 [condmat.mtrlsci], poor graphics)
Preprint (better graphics, 0.8MB)

LS ,
NM,
BL
" Theory of largescale 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 [condmat.mtrlsci], poor graphics)
Preprint (better graphics, 2.5MB)

BL
" Charge and spin stripe in
La_{2x}Sr_{x}NiO_{4}(x=1/3,1/2)
"
S. Yamamoto, T. Fujiwara and Y. Hatsugai
Phys. Rev. B 76, 165114 (2007)
Preprint (arXiv:0704.3323[condmat.strel])

LS
" Twostage formation model and helicity of gold nanowires
"
Y. Iguchi, T. Hoshi, T. Fujiwara
Phys. Rev. Lett. 99, 125507, pp14 (2007)
Preprint (condmat/0611738v2, poor graphics, accepted manuscript)
Preprint (better graphics, 1.4MB, accepted manuscript)

LS
" Accuracy control in ultralargescale electronic structure calculation
"
T. Hoshi,
J. Phys.: Condens. Matter 19 365243, 7pp, (2007)
Preprint (arXiv:0708.0127 [condmat.mtrlsci], poor graphics, accepted manuscript)
Preprint (better graphics, 1.7MB, accepted manuscript)

LS
" Largescale electronic structure theory for simulating nanostructure process
"
T. Hoshi, T. Fujiwara
J. Phys.: Condens. Matter 18 1078710802 (2006)
Preprint (condmat/0610563, accepted manuscript)
Preprint (better graphics, 1.4MB, accepted manuscript)

BL
" Electronic structure of antiferromagnetic LaMnO_{3}
and the effects of charge polarization
"
Y. Nohara, A. Yamasaki, S. Kobayashi, T. Fujiwara
Phys. Rev. B 74, 064417 (2006)
Preprint (condmat/0508751)

LS
" Linear algebraic calculation of the Green's function for largescale
electronic structure theory
"
R. Takayama, T. Hoshi, T. Sogabe, S.L. Zhang, and T. Fujiwara
Phys. Rev. B 73, 165108, pp.19 (2006)
[
Journal page,
Journal page (access from Univ. of Tokyo)]
Preprint (accepted manuscript, 0.7MB)
Preprint (condmat/0503394)

LS
" Draw out carbon nanotube from liquid carbon
"
S. Zhang, T. Hoshi, T. Fujiwara
Preprint (condmat/0604043)
Preprint (better graphics, 2.0MB)

BL
" kdependent spectrum and optical conductivity near metalinsulator
transition in multiorbital Hubbard bands
"
O. Miura and T. Fujiwara,
J. Phys. Soc. Jpn, vol. 75, No.1, 014703 (2006)
Full text (PDF),
Journal page,
Journal page (accsess from Univ. of Tokyo)
Preprint (condmat/0412423)

OT ,
LS
" A numerical method for calculating the Green's function
arising from electronic structure theory
"
T. Sogabe, T. Hoshi, S.L. Zhang, and T. Fujiwara
Preprint (math.NA/0602652)

LS
" Largescale electronicstructure theory and nanoscale defects
formed in cleavage process of silicon
"
T. Hoshi, R. Takayama, Y Iguchi and T. Fujiwara,
Physica B 376377,
Proceedings of the 23rd International Conference on Defects in Semiconductors,
pp. 975978 (2006)
Preprint (condmat/0508277, poor graphics,accepted manuscript)
Preprint (better graphics,accepted manuscript)

LS
" Nanoscale structures formed in silicon cleavage studied
with largescale electronic structure calculations:
Surface reconstruction, steps, and bending
"
T. Hoshi, Y. Iguchi, and T. Fujiwara
Phys. Rev. B72, 075323 (2005)
Preprint (3.1MB, accepted manuscript)

CP
" The electronic structure around As antisite near (110) surface of GaAs
"
Y. Iguchi, T. Fujiwara, A. Hida, K. Maeda
Phys. Rev. B 71, 125328 (2005)

OT,
BL
"Orbital Nature of Ferromagnetic Magnons in Manganites,
"
Y. Endoh, H. Hiraka,Y. Tomioka,Y. Tokura, N. Nagaosa, and T. Fujiwara
Phys. Rev. Lett. 94, 017206 (2005)

QC
"Ab initio studies on chemical bonding in Cd and Znbased quasicrystals,
"
Y. Ishii, a and T. Fujiwara
J. NonCryst. Solids, vol. 334335, pp.336341, (2004).

LS
" Krylov subspace method for molecular dynamics simulation
based on largescale electronic structure theory
"
R. Takayama, T. Hoshi, T. Fujiwara,
J. Phys. Soc. Jpn, vol. 73, No.6, pp.15191524 (2004)
[
Full text (PDF),
Journal page,
Journal page (accsess from Univ. of Tokyo)
Preprint (condmat/0401498) ,
Preprint (better graphics, 0.8MB) ]

LS
" Dynamical brittle fractures of nanocrystalline silicon
using largescale electronic structure calculations
"
T.Hoshi and T. Fujiwara,
J. Phys. Soc. Jpn, vol. 72, No.10, pp.24292432 (2003)
[
Full text (PDF),
Journal page,
Journal page (accsess from Univ. of Tokyo)
Preprint (condmat/0210366),
Preprint (better graphics, 2.7MB) ]

LS
" Millionatom molecular dynamics simulation by orderN electronic structure theory and parallel computation "
Masaaki Geshi, Takeo Hoshi, Takeo Fujiwara
J. Phys. Soc. Jpn. 72, pp. 28802885 (2003)
Preprint (condmat/0306461)

BL
"Generalization of the iterative perturbation theory
and metalinsulator transition in multiorbital Hubbard bands,
"
T. Fujiwara, S. Yamamoto and Y. Ishii, J. Phys. Soc. Jpn, vol. 72, pp.777780 (2003)
[
Full text (PDF),
Journal page,
Journal page (accsess from Univ. of Tokyo) ]

BL
" Electronic Structure and Dielectric Properties of Cubic Zirconia
"
S. Kobayashi, A. Yamasaki and T. Fujiwara,
Jpn. J. Appl. Phys. Vol. 42, 69466950. (2003)

BL
" Electronic Structure of transition metal Fe, Ni and Cu
in the GW approximation,
"
A. Yamasaki and T. Fujiwara, J. Phys. Soc. Jpn, vol. 72, pp.607610 (2003)
[
Full text (PDF),
Journal page,
Journal page (accsess from Univ. of Tokyo) ]

BL
" Charge and spin order in RNiO_{3} (R=Nd, Y) by LSDA+U method,
"
S. Yamamoto and T. Fujiwara, J. Phys. Soc. Jpn, vol. 71, pp.12261229 (2002)
[
Full text (PDF),
Journal page ,
Journal page (accsess from Univ. of Tokyo) ]

BL
" Electronic Structure of oxides MO (M=Mg, Ca, Ti, V)
in the GW approximation
"
A. Yamasaki and T. Fujiwara,
Phys. Rev. B 66, 245108 (2002).
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