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     Contents 
     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).
 - 2
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    D. M. Ceperley and B. J. Alder, Phys. Rev. Lett., 45, 566(1980);
    J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
 - 3
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    J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
 - 4
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    J. P. Perdew and Y. Wang, Phys.Rev.B 45, 13244 (1992).
 - 5
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    J. P. Perdew, K. Burke, and M. Ernzerhof,
    Phys. Rev. Lett. 77, 3865 (1996).
 - 6
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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,
    J. Phys. F: Met. Phys. 18, 469 (1988).
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    J. Sticht, K-H. Höck, and J. Kübler,
    J. Phys.: Condens. Matter 1, 8155 (1989).
 - 9
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    T. Oda, A. Pasquarello, and R.Car,
    Phys. Rev. Lett. 80, 3622 (1998).
 - 10
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    A. H. MacDonald and S. H. Vosko,
    J. Phys. C: Solid State Phys. 12, 2977 (1979).
 - 11
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    Ph. Kurz, F. Forster, L. Nordstrom, G, Bihlmayer, and S. Blugel, 
    Phys. Rev. B 69, 024415 (2004).
 - 12
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    R. D. King-Smith and D. Vanderbilt,
    Phys. Rev. B 47, 1651 (1993).
 - 13
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    G. Theurich and N. A. Hill,
    Phys. Rev. B 64, 073106 (2001).
 - 14
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    A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov,
    J. Mag. Mag. Mat. 67, 65 (1987).
 - 15
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    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).
 - 16
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    M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 74, 045110 (2006).
 - 17
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    L. V. Woodcock, Chem. Phys. Lett. 10 ,257 (1971).
 - 18
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    S. Nose, J. Chem. Phys. 81, 511 (1984);
    S. Nose, Mol. Phys. 52, 255 (1984);
    G. H. Hoover, Phys. Rev. A 31, 1695 (1985)). 
 - 19
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    G. B. Bachelet, D. R. Hamann, and M. Schluter,
    Phys. Rev. B 26, 4199 (1982).  
 - 20
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    N. Troullier and J. L. Martine, 
    Phys. Rev. B 43, 1993 (1991).  
 - 21
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    L. Kleinman and D. M. Bylander,
    Phys. Rev. Lett. 48, 1425 (1982).
 - 22
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    P. E. Blochl, Phys. Rev. B 41, 5414 (1990).
 - 23
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    I. Morrison, D.M. Bylander, L. Kleinman, Phys. Rev. B 47, 6728 (1993). 
 - 24
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    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
 - 25
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   H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
 - 26
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    T. Ozaki, Phys. Rev. B. 67, 155108, (2003);
    T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).
 - 27
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    T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).
 - 28
 - 
    T. Ozaki, Phys. Rev. B 74, 245101 (2006).
 - 29
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    S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
 - 30
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    S. Simon, M. Duran, and J.J. Dannenberg, J. Chem. Phys. 105, 11024 (1996).
 - 31
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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.
 - 32
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    O. F. Sankey and D. J. Niklewski, Phys. Rev. B. 40, 3979 (1989)
 - 33
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    W. Yang, Phys.Rev.Lett. 66, 1438 (1991)
 - 34
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    P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B. 53, 10441 (1996)
 - 35
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    D. R. Bowler and M. J. Gillan, Chem. Phys. Lett. 325, 475 (2000).
 - 36
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    G. Kresse and J. Furthmeuller, Phys. Rev. B. 54, 11169 (1996) 
 - 37
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    G. P. Kerker, Phys. Rev. B 23, 3082 (1981).
 - 38
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    T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. B 45, 1538 (1992).
 - 39
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    D. Alfe, Comp. Phys. Commun. 118, 32 (1999).
 - 40
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    P. Csaszar and P. Pulay, J. Mol. Struct. (Theochem) 114, 31 (1984). 
 - 41
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    J. Baker, J. Comput. Chem. 7, 385 (1986)
 - 42
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    A. Banerjee, N. Adams, J. Simons, R. Shepard, J. Phys. Chem. 89, 52 (1985)
 - 43
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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); 
    D. F. Shanno, Math. Comp. 24, 647 (1970).
 - 44
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    P. E. Blochl, O. Jepsen and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).
 - 45
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    A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).
 - 46
 - 
    A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990).
 - 47
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    Kino's note.
 - 48
 - 
   J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985). 
 - 49
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   G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).
 - 50
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    T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. 81, 035116 (2010).
 - 51
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    T. Ozaki, Phys. Rev. B 75, 035123 (2007). 
 - 52
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    G. C. Liang, A. W. Ghosh, M. Paulsson, and S. Datta,
    Phys. Rev. B. 69, 115302 (2004).
 - 53
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   H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (2009).  
 - 54
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    http://www.gnu.org/
 - 55
 - 
    http://www.cscs.ch/molekel/ 
 - 56
 - 
    http://www.xcrysden.org/
 - 57
 - 
   T. Lis, Acta Crystallogra. B 36, 2042 (1980).
 - 58
 - 
   T. P. Davis T. J. Gillespie, F. Porreca, Peptides 10, 747 (1989).
 - 59
 - 
   A. Goldstein, S. Tachibana, L. I. Lowney, M. Hunkapiller, and L. Hood,
   Proc. Natl. Acad. Sci. U. S. A. 76, 6666 (1979).
 - 60
 - 
   U. C. Singh and P. A. Kollman, J. Comp. Chem. 5, 129(1984).
 - 61
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   L. E. Chirlian and M. M. Francl, J. Com. Chem. 8, 894(1987).
 - 62
 - 
   B. H. Besler, K. M. Merz Jr. and P. A. Kollman,
   J. Comp. Chem. 11, 431(1990).
 - 63
 - 
    http://www.webelements.com/
 - 64
 - 
    M. Cardona, N. E. Christensen, and G. Gasol,
    Phys. Rev. B 38, 1806 (1988).
 - 65
 - 
    G. Theurich and N. A. Hill,
    Phys. Rev. B 64, 073106 (2001).
 - 66
 - 
    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).
 - 67
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    T. Ono and K. Hirose,
    Phys. Rev. B 72, 085105 (2005).
 - 68
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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).
 - 69
 - 
   I. V. Solovyev. A. I. Liechtenstein, K. Terakura, 
   Phys. Rev. Lett. 80, 5758.
 - 70
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   K. Knopfle, L. M. Sandratskii, and J. Kubler,
   J. Phys:Condens. Matter 9, 7095 (1997).
 - 71
 - 
   I. S. Dhillon and B. N. Parlett,
   SIAM J. Matrix Anal. Appl. 25, 858 (2004).
 - 72
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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).
 - 73
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   N. Mazari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997). 
 - 74
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   I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001).  
 - 75
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   T. Ozaki, Phys. Rev. B 82, 075131 (2010).
 - 76
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   M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006). 
 - 77
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   O. Sugino, I. Hamada, M. Otani, Y. Morikawa, T. Ikeshoji, and Y. Okamoto, 
   Surf. Sci. 601, 5237 (2007).
 - 78
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   M. Otani, I. Hamada, O. Sugino, Y. Morioka, Y. Okamoto, and T. Ikeshoji, 
   J. Phys. Soc. Jpn. 77, 024802 (2008).
 - 79
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   T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (2012).
 - 80
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   G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).
 - 81
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   S. Grimme, J. Comput. Chem. 27, 1787 (2006).
 - 82
 -    
   http://www.wannier.org/
 - 83
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   http://www.fhi-berlin.mpg.de/th/fhi98md/Murn/readme_murn.html
 - 84
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   http://www.openmx-square.org/
 - 85
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   http://www.netlib.org/lapack/
 - 86
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   http://www.nongnu.org/xmakemol/
 - 87
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   http://www.nanotec.es/
 - 88
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   http://www.nanoworld.jp/synaf/
 - 89
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   http://act.jst.go.jp/
 - 90
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   http://ccinfo.ims.ac.jp/nanogrid/
 - 91
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   http://www.jst.go.jp/
 - 92
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   http://computics-material.jp/index-e.html
 
2011-11-10