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Index
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- 1
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P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964);
W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
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J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
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J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
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J. P. Perdew and Y. Wang, Phys.Rev.B 45, 13244 (1992).
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J. P. Perdew, K. Burke, and M. Ernzerhof,
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U. Von. Barth and L. Hedin,
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J. Kübler, K-H. Höck, J. Sticht, and A. R. Williams,
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J. Sticht, K-H. Höck, and J. Kübler,
J. Phys.: Condens. Matter 1, 8155 (1989).
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T. Oda, A. Pasquarello, and R.Car,
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Ph. Kurz, F. Forster, L. Nordstrom, G, Bihlmayer, and S. Blugel,
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R. D. King-Smith and D. Vanderbilt,
Phys. Rev. B 47, 1651 (1993).
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G. Theurich and N. A. Hill,
Phys. Rev. B 64, 073106 (2001).
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M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).
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M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 74, 045110 (2006).
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L. Kleinman and D. M. Bylander,
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P. E. Blochl, Phys. Rev. B 41, 5414 (1990).
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D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
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H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
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T. Auckenthaler, V. Blum, H.-J. Bungartz, T. Huckle, R. Johanni, L. Kraemer, B. Lang,
and H. Lederer, P. R. Willems,
Parallel Computing 27, 783 (2011).
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K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier,
arXiv:1204.2733v3. (http://arxiv.org/abs/1204.2733v3)
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T. Ozaki, Phys. Rev. B. 67, 155108, (2003);
T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).
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T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).
- 30
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T. Ozaki, Phys. Rev. B 74, 245101 (2006).
- 31
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T.V.T. Duy and T. Ozaki, arXiv:1209.4506v1.
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T.V.T. Duy and T. Ozaki, arXiv:1302.6189v1.
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S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
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S. Simon, M. Duran, and J.J. Dannenberg, J. Chem. Phys. 105, 11024 (1996).
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M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. Joannopoulos,
Rev. Mod. Phys. 64, 1045 (1992) and references therein.
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G. P. Kerker, Phys. Rev. B 23, 3082 (1981).
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P. Csaszar and P. Pulay, J. Mol. Struct. (Theochem) 114, 31 (1984).
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J. Baker, J. Comput. Chem. 7, 385 (1986)
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A. Banerjee, N. Adams, J. Simons, R. Shepard, J. Phys. Chem. 89, 52 (1985)
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C. G. Broyden, J. Inst. Math. Appl. 6, 76 (1970);
R. Fletcher, Comput. J. 13, 317 (1970);
D. Goldrarb, Math. Comp. 24, 23 (1970);
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P. E. Blochl, O. Jepsen and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).
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A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).
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A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990).
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Kino's note.
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J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985).
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G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).
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T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. 81, 035116 (2010).
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T. Ozaki, Phys. Rev. B 75, 035123 (2007).
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M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro,
Phys. Rev. B 65, 165401 (2002)
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G. C. Liang, A. W. Ghosh, M. Paulsson, and S. Datta,
Phys. Rev. B. 69, 115302 (2004).
- 58
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H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (2009).
- 59
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http://www.gnu.org/
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http://www.cscs.ch/molekel/
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http://www.xcrysden.org/
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T. Lis, Acta Crystallogra. B 36, 2042 (1980).
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T. P. Davis T. J. Gillespie, F. Porreca, Peptides 10, 747 (1989).
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A. Goldstein, S. Tachibana, L. I. Lowney, M. Hunkapiller, and L. Hood,
Proc. Natl. Acad. Sci. U. S. A. 76, 6666 (1979).
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U. C. Singh and P. A. Kollman, J. Comp. Chem. 5, 129(1984).
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L. E. Chirlian and M. M. Francl, J. Com. Chem. 8, 894(1987).
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B. H. Besler, K. M. Merz Jr. and P. A. Kollman,
J. Comp. Chem. 11, 431(1990).
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http://www.webelements.com/
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M. Cardona, N. E. Christensen, and G. Gasol,
Phys. Rev. B 38, 1806 (1988).
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G. Theurich and N. A. Hill,
Phys. Rev. B 64, 073106 (2001).
- 71
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Physics of Group IV Elements and III-V Compounds,
edited by O.Madelung, M.Schulz, and H. Weiss, Landolt-Büornstein,
New Series, Group 3, Vol. 17, Pt.a (Springer, Berlin, 1982).
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T. Ono and K. Hirose,
Phys. Rev. B 72, 085105 (2005).
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W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski, and H. T. Stokes,
Phys. Rev. B 61, 11425 (2000).
- 74
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I. V. Solovyev. A. I. Liechtenstein, K. Terakura,
Phys. Rev. Lett. 80, 5758.
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K. Knopfle, L. M. Sandratskii, and J. Kubler,
J. Phys:Condens. Matter 9, 7095 (1997).
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I. S. Dhillon and B. N. Parlett,
SIAM J. Matrix Anal. Appl. 25, 858 (2004).
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J. J. M. Cuppen, Numer. Math. 36, 177 (1981);
M. Gu and S. C. Eisenstat,
SIAM J. Mat. Anal. Appl. 16, 172 (1995).
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N. Mazari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997).
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I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001).
- 80
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T. Ozaki, Phys. Rev. B 82, 075131 (2010).
- 81
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M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006).
- 82
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O. Sugino, I. Hamada, M. Otani, Y. Morikawa, T. Ikeshoji, and Y. Okamoto,
Surf. Sci. 601, 5237 (2007).
- 83
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M. Otani, I. Hamada, O. Sugino, Y. Morioka, Y. Okamoto, and T. Ikeshoji,
J. Phys. Soc. Jpn. 77, 024802 (2008).
- 84
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T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (2012).
- 85
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G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).
- 86
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S. Grimme, J. Comput. Chem. 27, 1787 (2006).
- 87
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http://www.wannier.org/
- 88
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http://www.fhi-berlin.mpg.de/th/fhi98md/Murn/readme_murn.html
- 89
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http://www.openmx-square.org/
- 90
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http://www.netlib.org/lapack/
- 91
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http://www.nongnu.org/xmakemol/
- 92
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http://www.nanotec.es/
- 93
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http://www.nanoworld.jp/synaf/
- 94
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http://act.jst.go.jp/
- 95
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http://ccinfo.ims.ac.jp/nanogrid/
- 96
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http://www.jst.go.jp/
- 97
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http://computics-material.jp/index-e.html
t-ozaki
2013-05-22