Bibliography

1

P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).

2

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

J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).

4

J. P. Perdew and Y. Wang, Phys.Rev.B 45, 13244 (1992).

5

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

6

U. Von. Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972).

7

J. Kübler, K-H. Höck, J. Sticht, and A. R. Williams, J. Phys. F: Met. Phys. 18, 469 (1988).

8

J. Sticht, K-H. Höck, and J. Kübler, J. Phys.: Condens. Matter 1, 8155 (1989).

9

T. Oda, A. Pasquarello, and R.Car, Phys. Rev. Lett. 80, 3622 (1998).

10

A. H. MacDonald and S. H. Vosko, J. Phys. C: Solid State Phys. 12, 2977 (1979).

11

Ph. Kurz, F. Forster, L. Nordstrom, G, Bihlmayer, and S. Blugel, Phys. Rev. B 69, 024415 (2004).

12

R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).

13

G. Theurich and N. A. Hill, Phys. Rev. B 64, 073106 (2001).

14

A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov, J. Mag. Mag. Mat. 67, 65 (1987).

15

M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 70, 184421 (2004).

16

M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 74, 045110 (2006).

17

L. V. Woodcock, Chem. Phys. Lett. 10 ,257 (1971).

18

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

G. B. Bachelet, D. R. Hamann, and M. Schluter, Phys. Rev. B 26, 4199 (1982).

20

N. Troullier and J. L. Martine, Phys. Rev. B 43, 1993 (1991).

21

L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).

22

P. E. Blochl, Phys. Rev. B 41, 5414 (1990).

23

I. Morrison, D.M. Bylander, L. Kleinman, Phys. Rev. B 47, 6728 (1993).

24

D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).

25

H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).

26

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).

27

K. Lejaeghere, V. Van Speybroeck, G. Van Oost, and S. Cottenier, arXiv:1204.2733v3. (http://arxiv.org/abs/1204.2733v3)

28

T. Ozaki, Phys. Rev. B. 67, 155108, (2003); T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).

29

T. Ozaki and H. Kino, Phys. Rev. B 72, 045121 (2005).

30

T. Ozaki, Phys. Rev. B 74, 245101 (2006).

31

T.V.T. Duy and T. Ozaki, arXiv:1209.4506v1.

32

T.V.T. Duy and T. Ozaki, arXiv:1302.6189v1.

33

S.F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).

34

S. Simon, M. Duran, and J.J. Dannenberg, J. Chem. Phys. 105, 11024 (1996).

35

M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992) and references therein.

36

O. F. Sankey and D. J. Niklewski, Phys. Rev. B. 40, 3979 (1989)

37

W. Yang, Phys.Rev.Lett. 66, 1438 (1991)

38

P. Ordejon, E. Artacho, and J. M. Soler, Phys. Rev. B. 53, 10441 (1996)

39

D. R. Bowler and M. J. Gillan, Chem. Phys. Lett. 325, 475 (2000).

40

G. Kresse and J. Furthmeuller, Phys. Rev. B. 54, 11169 (1996)

41

G. P. Kerker, Phys. Rev. B 23, 3082 (1981).

42

T. A. Arias, M. C. Payne, and J. D. Joannopoulos, Phys. Rev. B 45, 1538 (1992).

43

D. Alfe, Comp. Phys. Commun. 118, 32 (1999).

44

P. Csaszar and P. Pulay, J. Mol. Struct. (Theochem) 114, 31 (1984).

45

J. Baker, J. Comput. Chem. 7, 385 (1986)

46

A. Banerjee, N. Adams, J. Simons, R. Shepard, J. Phys. Chem. 89, 52 (1985)

47

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).

48

P. E. Blochl, O. Jepsen and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).

49

A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).

50

A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65, 1148 (1990).

51

Kino's note.

52

J. Tersoff and D. R. Hamann, Phys. Rev. B 31, 805 (1985).

53

G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).

54

T. Ozaki, K. Nishio, and H. Kino, Phys. Rev. 81, 035116 (2010).

55

T. Ozaki, Phys. Rev. B 75, 035123 (2007).

56

M. Brandbyge, J.-L. Mozos, P. Ordejon, J. Taylor, and K. Stokbro, Phys. Rev. B 65, 165401 (2002)

57

G. C. Liang, A. W. Ghosh, M. Paulsson, and S. Datta, Phys. Rev. B. 69, 115302 (2004).

58

H. Weng, T. Ozaki, and K. Terakura, Phys. Rev. B 79, 235118 (2009).

59

http://www.gnu.org/

60

http://www.cscs.ch/molekel/

61

http://www.xcrysden.org/

62

T. Lis, Acta Crystallogra. B 36, 2042 (1980).

63

T. P. Davis T. J. Gillespie, F. Porreca, Peptides 10, 747 (1989).

64

A. Goldstein, S. Tachibana, L. I. Lowney, M. Hunkapiller, and L. Hood, Proc. Natl. Acad. Sci. U. S. A. 76, 6666 (1979).

65

U. C. Singh and P. A. Kollman, J. Comp. Chem. 5, 129(1984).

66

L. E. Chirlian and M. M. Francl, J. Com. Chem. 8, 894(1987).

67

B. H. Besler, K. M. Merz Jr. and P. A. Kollman, J. Comp. Chem. 11, 431(1990).

68

http://www.webelements.com/

69

M. Cardona, N. E. Christensen, and G. Gasol, Phys. Rev. B 38, 1806 (1988).

70

G. Theurich and N. A. Hill, Phys. Rev. B 64, 073106 (2001).

71

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).

72

T. Ono and K. Hirose, Phys. Rev. B 72, 085105 (2005).

73

W. N. Mei, L. L. Boyer, M. J. Mehl, M. M. Ossowski, and H. T. Stokes, Phys. Rev. B 61, 11425 (2000).

74

I. V. Solovyev. A. I. Liechtenstein, K. Terakura, Phys. Rev. Lett. 80, 5758.

75

K. Knopfle, L. M. Sandratskii, and J. Kubler, J. Phys:Condens. Matter 9, 7095 (1997).

76

I. S. Dhillon and B. N. Parlett, SIAM J. Matrix Anal. Appl. 25, 858 (2004).

77

J. J. M. Cuppen, Numer. Math. 36, 177 (1981); M. Gu and S. C. Eisenstat, SIAM J. Mat. Anal. Appl. 16, 172 (1995).

78

N. Mazari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997).

79

I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 035109 (2001).

80

T. Ozaki, Phys. Rev. B 82, 075131 (2010).

81

M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006).

82

O. Sugino, I. Hamada, M. Otani, Y. Morikawa, T. Ikeshoji, and Y. Okamoto, Surf. Sci. 601, 5237 (2007).

83

M. Otani, I. Hamada, O. Sugino, Y. Morioka, Y. Okamoto, and T. Ikeshoji, J. Phys. Soc. Jpn. 77, 024802 (2008).

84

T. Ohwaki, M. Otani, T. Ikeshoji, and T. Ozaki, J. Chem. Phys. 136, 134101 (2012).

85

G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000).

86

S. Grimme, J. Comput. Chem. 27, 1787 (2006).

87

http://www.wannier.org/

88

http://www.fhi-berlin.mpg.de/th/fhi98md/Murn/readme_murn.html

89

http://www.openmx-square.org/

90

http://www.netlib.org/lapack/

91

http://www.nongnu.org/xmakemol/

92

http://www.nanotec.es/

93

http://www.nanoworld.jp/synaf/

94

http://act.jst.go.jp/

95

http://ccinfo.ims.ac.jp/nanogrid/

96

http://www.jst.go.jp/

97

http://computics-material.jp/index-e.html

98

http://www.cms-initiative.jp/