Bibliography

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Bibliography

1

R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)

2

P.J. Mohr, B.N. Taylor, and D.B. Newell, ``The 2006 CODATA Recommended Values of the Fundamental Physical Constants'', (Web Version 5.1), 2007

3

D. Egli and S. R. Billeter, Phys. Rev. B 69, 115106 (2004).

4

P. K. Biswas, V. Gogonea, J. Chem. Phys., 123,164114 (2005).
The corresponding modifications to the Gromacs code are available from http://http://www.tougaloo.edu/research/qmmm

5

J. Hutter and A. Curioni, ChemPhysChem 6, 1788-1793 (2005).

6

J. Hutter and A. Curioni, Parallel Computing 31, 1 (2005).

7

C. Bekas and A. Curioni Parallel Computing 34, 441-450 (2008).

8

E.J. Reed, L.E. Fried and J.D. Joannopoulos, Phys. Rev. Let. 90, 235503 (2003).

9

S. Grimm, C. Nonnenberg and I. Frank, J. Chem. Phys. 119, 11574 (2003).

10

J. Kolafa, J. Comput. Chem. 25, 335 (2004)

11

E. Fermi, J. Pasta, and S. Ulam, Los Alamos preprint LA-1940 (1955).
E. Fermi, Collected Papers II, 978 (1965).
B.J. Alder and T.E. Wainwright, J. Chem. Phys., 26, 1208 (1957).
B.J. Alder and T.E. Wainwright, J. Chem. Phys., 31, 459 (1959).
A. Rahman, Phys. Rev., 136A, 405 (1964).
L. Verlet, Phys. Rev., 159, 98 (1967).

12

M.P. Allen and D.J. Tildesley, ``Computer Simulations of Liquids'', Clarendon Press, Oxford, 1987; reprinted 1990

13

D. Frenkel and B. Smit, ``Understanding Molecular Simulation'', Academic Press, San Diego, 2002

14

G. Ciccotti and W.G. Hoover (editors). Proceedings of the 97th international school of Physics ``Enrico Fermi'' on Molecular-Dynamics Simulations of Statistical-Mechanical Systems. North-Holland, Amsterdam, 1986.

15

M. Meyer and V. Pontikis, Proceedings of the NATO ASI on Computer Simulation in Material Science Kluwer, Dordrecht, 1991.

16

M. P. Allen and D. J. Tildesley, Proceedings of the NATO ASI on Computer Simulation in Chemical Physics. Kluwer, Dordrecht, 1993.

17

D. Marx, in Classical and Quantum Dynamics in Condensed Phase Simulations Chapt. 15, eds. B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).

18

D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Theory and Implementation, in Modern Methods and Algorithms of Quantum Chemistry pp. 301-449, Editor: J. Grotendorst (John von Neumann Institute for Computing, Forschungszentrum Jülich 2000)

19

H. Goldstein, Klassische Mechanik (Aula-Verlag, Wiesbaden, 1987).

20

M.E. Tuckerman and G.J. Martyna, J. Phys. Chem. B, 104 159 (2000).

21

R. Kubo, M. Toda, N. Hashitsume, Statistical Physics II, Springer-Verlag, Berlin 1978.

22

B.J. Berne and G.D. Harp, Adv. Chem. Phys. 17 63 (1970).

23

W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes - The Art of Scientific Computing, (Cambridge University Press, Cambridge, 1992).

24

W. C. Swope, H. C. Andersen, P. H. Berens, and K. R. Wilson, J. Chem. Phys. 76, 637 (1982).

25

H. C. Andersen, J. Comput. Phys. 52, 24 (1983).

26

S. Nosé and M. L. Klein, Mol. Phys. 50, 1055 (1983).
S. Nosé, Mol. Phys. 52, 255 (1984).
S. Nosé, J. Chem. Phys. 81, 511 (1984).
S. Nosé, Prog. Theor. Phys. Suppl. 103, 1 (1991).

27

W. G. Hoover, Phys. Rev. A 31, 1695 (1985)

28

H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, J. R. Haak J. Chem. Phys, 81, 3684 (1984)

29

M. Parrinello and A. Rahman, J. Appl. Phys. 52, 7182 (1981).
M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980).

30

H. C. Andersen, J. Chem. Phys. 72, 2384 (1980).

31

G. J. Martyna, D. J. Tobias and M. L. Klein, J. Chem. Phys. 101, 4177 (1994).

32

G. J. Martyna, M. L. Klein, and M. Tuckerman, J. Chem. Phys. 97, 2635 (1992).

33

M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1302 (1994).
M. E. Tuckerman and M. Parrinello, J. Chem. Phys. 101, 1316 (1994).
J. Hutter, M. E. Tuckerman, and M. Parrinello, J. Chem. Phys. 102, 859 (1995).

34

R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).

35

R. M. Dreizler and E. K. U. Gross, Density-Functional Theory (Springer, Berlin, 1990);

36

P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).

37

W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).

38

M. Sprik, in Classical and Quantum Dynamics in Condensed Phase Simulations, Chapt. 13, eds. B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1998).

39

G. Pastore, E. Smargiassi, and F. Buda, Phys. Rev. A 44, 6334 (1991).
G. Pastore, in Monte Carlo and Molecular Dynamics of Condensed Matter Systems, Chapt. 24, p. 635, eds. K. Binder and G. Ciccotti (Italien Physical Society SIF, Bologna, 1996).

40

F. A. Bornemann and C. Schütte, Numer. Math. 78, 359 (1998).
F. A. Bornemann and C. Schütte, Numer. Math. 83, 179 (1999).

41

Th. D. Kühne, M. Krack, F. R. Mohamed, and M. Parrinello, Phys. Rev. Lett. 98, 066401 (2007)

42

P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
J. Hutter, H. P. Lüthi, and M. Parrinello, Comput. Mat. Sci. 2, 244 (1994).

43

J. Kohanoff, Electronic Structure Calculation for Solids and Molecules, Cambridge University Press, (2006), ISBN-13 978-0-521-81591-8
http://www.cambridge.org/9780521815918

44

W. E. Pickett, Comput. Phys. Rep. 9, 115 (1989).

45

G. P. Srivastava and D. Weaire, Adv. Phys. 36, 463 (1987).

46

D. J. Singh, Plane waves, Pseudopotentials and the LAPW Method (Kluwer, Dordrecht, 1994).

47

R. M. Martin, Electronic Structure: Basic Theory and Practical Methods, Cambridge University Press, (2004), ISBN-13: 978-0-521-78285-2
http://electronicstructure.org

48

D. K. Remler and P. A. Madden, Molec. Phys. 70, 921 (1990).

49

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

50

G. Galli and M. Parrinello, in Computer Simulations in Materials Science, p. 282, eds. M. Meyer and V. Pontikis (Kluwer, Dordrecht, 1991).

51

G. Galli and A. Pasquarello, in Computer Simulation in Chemical Physics, eds. M. P. Allen and D. J. Tildesley (Kluwer, Dordrecht, 1993).

52

N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders College Publishing, Philadelphia, 1976).

53

A. Alavi, J. Kohanoff, M. Parrinello and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).

54

A. Alavi, in Monte Carlo and Molecular Dynamics of Condensed Matter Systems, Chapt. 25, p. 648, eds. K. Binder and G. Ciccotti (Italien Physical Society SIF, Bologna, 1996).

55

J. Cao and B. J. Berne, J. Chem. Phys. 99, 2902 (1993).

56

P. L. Silvestrelli, A. Alavi, M. Parrinello and D. Frenkel, Phys. Rev. Lett. 77, 3149 (1996).

57

P. L. Silvestrelli, A. Alavi, and M. Parrinello, Phys. Rev. B 55, 15 515 (1997).
P. L. Silvestrelli, A. Alavi, M. Parrinello, and D. Frenkel, Phys. Rev. B 56, 3806 (1997).
P. L. Silvestrelli and M. Parrinello, J. Appl. Phys. 83, 2478 (1998).

58

N. D. Mermin, Phys. Rev. 137, A1441 (1965).

59

M. D. Feit, J. A. Fleck, Jr., and A. Steiger, J. Comput. Phys. 47, 412 (1982).

60

S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).

61

M. J. Gillan, J. Phys.: Condens. Matter 1, 689 (1989).

62

G. W. Fernando, G.-X. Qian, M. Weinert, and J. W. Davenport, Phys. Rev. B 40, 7985 (1989).

63

M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13 709 (1992).

64

G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11 169 (1996).

65

M. P. Grumbach, D. Hohl, R. M. Martin, and R. Car, J. Phys.: Condens. Matter 6, 1999 (1994).

66

N. Marzari, D. Vanderbilt, and M. C. Payne, Phys. Rev. Lett. 79, 1337 (1997).

67

G. Makov and M. C. Payne, Phys. Rev. B 51, 4014 (1995).

68

J. Bernholc, N. O. Lipari, and S. T. Pantelides, Phys. Rev. B 21, 3545 (1980).

69

J.-Y. Yi, D. J. Oh, J. Bernholc, and R. Car, Chem. Phys. Lett. 174, 461 (1990).

70

G. Lauritsch and P.-G. Reinhard, Int. J. Mod. Phys. C 5, 65 (1994).

71

P. E. Blöchl, J. Chem. Phys. 103, 7422 (1995).

72

R. W. Hockney, Methods Comput. Phys. 9, 136 (1970)

73

R. N. Barnett and U. Landman, Phys. Rev. B 48, 2081 (1993).

74

J. W. Eastwood and D. R. K. Brownrigg, J. Comp. Phys. 32, 24 (1979).

75

G.J. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).

76

J. J. Mortensen and M. Parrinello, J. Phys. Chem. B 104, 2901 (2000).

77

A. M. Rappe, J. D. Joannopoulos, and P. A. Bash, J. Am. Chem. Soc. 114, 6466 (1992).

78

R. Resta, Ferroelectrics 136, 51 (1992).
R.D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
R. Resta, Europhys. Lett. 22, 133 (1993).

79

R. Resta, Rev. Mod. Phys. 66, 899 (1994)
R. Resta, Phys. Rev. Lett. 80, 1800, (1998).
R. Resta, Phys. Rev. Lett. 82, 370, (1999).

80

G. Ortiz and R.M. Martin, Phys. Rev. B 49, 14202 (1994).

81

A. Shapere and F. Wilczek, Eds., Geometric Phases in Physics, World Scientific, Singapore, 1989.

82

B. Guillot, J. Chem. Phys. 95, 1543 (1991).

83

P.A. Egelstaff, Adv. Phys. 11, 203 (1962).
J. Borysow, M. Moraldi, and L. Frommhold, Mol. Phys. 56, 913 (1985).

84

G. H. Wannier, Phys. Rev. 52, 191, (1937).

85

N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)

86

S. F. Boys, Rev. Mod. Phys. 32, 296, (1960).

87

I. Souza and R. M. Martin, Phys. Rev. Lett. 81, 4452, (1998).

88

P. L. Silvestrelli, N. Marzari, D. Vanderbilt and M. Parrinello, Solid State Com. 107, 7, (1998).

89

R. Resta, Phys. Rev. Lett. 82, 370, (1999).

90

J. M. Lighthill, Introduction to Fourier Analysis and Generalized Functions (Cambridge University Press, Cambridge, 1958).

91

P. L. Silvestrelli, Phys. Rev. B 59, 9703, (1999).

92

R. Resta, Phys. Rev. Lett. 80, 1800, (1998).

93

D.R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1979)

94

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

95

G.P. Kerker, J. Phys. C: Solid State Phys., 13, L189 (1980).

96

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

97

A.M. Rappe, K.M. Rabe, E. Kaxiras, and J.D. Joannopoulos, Phys. Rev. B, 41, 1227 (1990).
J.S. Lin, A. Qteish, M.C. Payne, and V. Heine, Phys. Rev. B, 47, 4174 (1993).

98

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

99

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

100

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

101

X. Gonze, R. Stumpf and M. Scheffler, Phys. Rev. B 44, 8503 (1991),

102

S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B, 54, 1703 (1996).
C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B, 58, 3641 (1998).

103

S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).

104

A. Putrino, D. Sebastiani and M. Parrinello, J. Chem. Phys. 113, 7102 (2000)

105

F. Filippone and M. Parrinello, Chem. Phys. Lett. 345, 179 (2001)

106

A. Putrino and M. Parrinello, Phys. Rev. Lett. 88, 176401 (2002)

107

D. Sebastiani and M. Parrinello, J. Phys. Chem. A 105, 1951 (2001)

108

E. Chamorro, F. De Proft and P. Geerlings, J. Chem. Phys. 123, 084104 (2005).

109

W. Yang and R. G. Parr, Proc. Natl. Acad. Sci. USA 82, 6723 (1985).

110

K. Fukui, Science 217, 747 (1982).

111

M. Iannuzzi and M. Parrinello, Phys. Rev. B 64, 233104 (2002)

112

B. Ensing, A. Laio, M. Parrinello, M.L. Klein, J. Phys. Chem. B, 109, 6676-6687, (2005)

113

A. Laio, M. Parrinello, Computing Free Energies and Accelerating Rare Events with Metadynamics. in ``Computer Simulations in Condensed Matter: From Materials to Chemical Biology'', ed. M. Ferrario, G. Ciccotti, K. Binder, Springer Verlag, Berlin Heidelberg, 2006; Vol. 1, 315-347.

114

A. Laio and M. Parrinello, Proc Natl. Acad. Sci. USA 20, pg. 12562 (2002).

115

M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).

116

C. Micheletti, A. Laio, and M. Parrinello, Phys. Rev. Lett. 92, 170601 (2004).

117

A. Stirling, M. Iannuzzi, A. Laio, and M. Parrinello, ChemPhysChem 5, 1558 (2004).

118

A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).

119

M. Iannuzzi and M. Parrinello, Phys. Rev. Lett. 93, 025901 (2004).

120

M. Boero, T. Ikeshoji, C. C. Liew, K. Terakura and M. Parrinello, J. Am. Chem. Soc. 126, 6280 (2004).

121

T. Ikeda, M. Hirata and T. Kimura, J. Chem. Phys. 122, 244507 (2005).

122

M. Boero, M. Tateno, K. Terakura and A. Oshiyama, J. Chem. Theor. Comput. 1, 925 (2005).

123

G. Berghold, C.J. Mundy, A.H. Romero, J. Hutter and M.Parrinello, Phys. Rev. B 61, 10040 (2000).

124

C. Dellago, P.G. Bolhuis, F.S.Csajka, and D. Chandler, J. Chem. Phys. 108 1964 (1998).

125

I. Frank, J. Hutter, D. Marx and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).

126

S. R. Billeter and A. Curioni, J. Chem. Phys. 122, 034105 (2005).

127

S. R. Billeter and D. Egli, J. Chem. Phys., submitted (2006).

128

L. Maragliano, A. Fischer, E. Vanden-Eijnden, and G. Ciccotti, J. Chem. Phys. 125, 024106 (2006)

129

W. F. van Gunsteren, S. R. Billeter, A. A. Eising, P. H. Hünenberger, P. Krüger, A. E. Mark, W. R. P. Scott, I. G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide; Vdf Hochschulverlag AG an der ETH Zürich: Zürich, 1996.

130

A. Laio, J. VandeVondele, and U. Röthlisberger J. Chem. Phys. 116, 6941-6948 (2002).

131

D. A. Case, D. A. Pearlman, J. W. Caldwell, T. E. Cheatham III, J. Wang, W. S. Ross, C. L. Simmerling, T. A. Darden, K. M. Merz, R. V. Stanton, A. L. Cheng, J. J. Vincent, M. Crowley, V. Tsui, H. Gohlke, R. J. Radmer, Y. Duan, J. Pitera, I. Massova, G. L. Seibel, U. C. Singh, P. K. Weiner, and P. A. Kollman, AMBER 7 (2002), University of California, San Francisco.

132

O. A. v. Lilienfeld, D. Sebastiani, I. Tavernelli, U. Rothlisberger, Phys. Rev. Lett. 93, 153004 (2004)

133

E. Lindahl, B. Hess, and van der Spoel, D., J. Mol. Mod., 7, 306 (2001).

134

M. Ernzerhof in "Density Functionals: Theory and Applications", vol. 500 of Lecture Notes in Physics, (Eds. D. P. Joubert, Springer Verlag, Berlin, 1998)

135

C. Adamo, A. di Matteo, and V. Barone, "From Classical Density Functionals to Adiabatic Connection Methods. The State of the Art." in Advances in Quantum Chemistry, Vol. 36, Academic Press (2000).

136

A.D. Becke, J. Chem. Phys., 104 1040 (1996).

137

A. D. Becke, Phys. Rev. A 38, 3098 (1988)

138

R. Fletcher, Practical Methods of Optimization; Wiley: New York, 1980 Vol.1

139

D. D. Johnson, Phys. Rev. B 38, 12807 (1988).

140

(a) J. Cao and G. A. Voth, J. Chem. Phys. 99, 10070 (1993);
(b) J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994).

141

(a) G. J. Martyna, J. Chem. Phys. 104, 2018 (1996);
(b) J. Cao and G. J. Martyna, J. Chem. Phys. 104, 2028 (1996).

142

D. Marx, M. E. Tuckerman, and G. J. Martyna, Comput. Phys. Commun. 118, 166 (1999)

143

F. L. Hirshfeld, Theoret. Chim. Acta 44, 129 (1977)

144

S. R. Cox and P. A. Kollman, J. Comput. Chem. 5, 129 (1984).

145

M. Boero, M. Parrinello, K. Terakura, T. Ikeshoji and C. C. Liew, Phys. Rev. Lett. 90, 226403 (2003).

146

S. R. Billeter, A. Curioni and W. Andreoni, Comput. Mat. Sci. 27 437-445 (2003)

147

M. Bernasconi, G. L. Chiarotti, P. Focher, S. Scandalo, E. Tosatti, and M. Parrinello, J. Phys. Chem. Solids, 56 501 (1995).

148

M. Cavalleri, M. Odelius, A. Nilsson and L. G. Pettersson, J. Chem. Phys. 121, 10065 (2004).

149

E. R. Davidson, J. Comput. Phys. 17, 87 (1975).

150

L. D. Fosdick and H. F. Jordan, Phys. Rev. 143, 58 (1966), see Eq. (3.13)

151

M. E. Tuckerman, D. Marx, M. L. Klein and M. Parrinello, J. Chem. Phys. 104, 5579 (1996).

152

E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
M. E. Casida, in Recent Advances in Density Functional Methods, Vol. 1, edited by D. P. Chong (World Scientific, Singapore, 1995).
M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, Vol. 4, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
C. Jamorski, M. E. Casida, and D. R. Salahub, J. Chem. Phys. 104, 5134 (1996).
S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1996).
R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
K. B. Wiberg, R. E. Stratmann, and M. J. Frisch, Chem. Phys. Lett. 297, 60 (1998).
R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
A. Görling, H. H. Heinze, S. Ph. Ruzankin, M. Staufer, and N. Rösch, J. Chem. Phys. 110, 2785 (1999).
R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).

153

J. Hutter, J. Chem. Phys., 118, 3928 (2003)

154

A. D. Becke and K. E. Edgecombe, J. Chem. Phys. 92, 5397 (1990);
B. Silvi and A. Savin, Nature 371, 683 (1994);

155

D. Marx and A. Savin, Angew. Chem. Int. Ed. Engl. 36, 2077 (1997)

156

See the ELF home page http://www.cpfs.mpg.de/ELF/ for lots of useful information in particular on how ELF should be interpreted

157

M. Kohut and A. Savin, Int. J. Quant. Chem. 60, 875-882 (1996)

158

M. Boero, A. Oshiyama, P. L. Silvestrelli and K. Murakami, Appl. Phys. Lett. 86, 201910 (2005).

159

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

160

J. P. Perdew et. al., Phys. Rev. B 46, 6671 (1992)

161

J. P. Perdew et Al. Phys. Rev. Lett. 77, 3865 (1996)

162

Y. Zhang et Al. Phys. Rev. Lett. 80, 890 (1998)

163

A.D. Boese, N.L. Doltsinis, N.C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000)

164

N. C. Handy and A. J. Cohen J. Chem. Phys. 116, 5411 (2002)

165

J.P. Perdew et al. arXiv:0711.0156v1

166

C. Lee, W. Yang and R. G. Parr, Phys. Rev. B 37, 785 (1988)

167

J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Erratum Phys. Rev. B 34, 7406 (1986)

168

T. H. Fischer and J. Almlöf, J. Phys. Chem. 96, 9768 (1992)

169

H. B. Schlegel, Theo. Chim. Acta 66, 333 (1984)

170

M. Eichinger, P. Tavan, J. Hutter, and M. Parrinello, J. Chem. Phys 110, 10452 (1999)

171

M. Eichinger, H. Heller, and H. Grubmüller, in, Workshop on Molecular Dynamics on Parallel Computers, p. 154-174, Singapore 912805, World Scientific, (2000)

172

M. Eichinger, H. Grubmüller, H. Heller, and P. Tavan, J. Comp. Chem., 18,1729-1749, (1997)

173

D. C. Liu and J. Nocedal, Math. Prog. 45, 503 (1989)

174

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

175

S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980)

176

J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1991)

177

D. M. Ceperley and B. J. Alder, Phys. Rev. Lett.45, 566 (1980)

178

J. Hutter, M. E. Tuckerman, and M. Parrinello. J. Chem. Phys. 102, 859 (1995)

179

J. VandeVondele, and U. Röthlisberger J. Phys. Chem. B 106, 203-208 (2002)

180

J. Hutter, H. P. Lüthi and M. Parrinello, Comput. Mat. Sci, 2, 244 (1994)

181

D. Marx and M. Parrinello, Z. Phys. B (Rapid Note) 95, 143 (1994).

182

D. Marx and M. Parrinello, J. Chem. Phys. 104, 4077 (1996).

183

C. Dellago, P. G. Bolhuis, F. S. Csajka, D. J. Chandler, J. Chem. Phys., 108, 1964, (1998).
P. G. Bolhuis, C. Dellago, D. J. Chandler, Faraday Discuss., 110, 42, (1998).

184

E. R. Davidson, J. Chem. Phys. 46, 3320 (1967); K. R. Roby, Mol. Phys. 27, 81 (1974); R. Heinzmann and R. Ahlrichs, Theoret. Chim. Acta (Berl.) 42, 33 (1976); C. Ehrhardt and R. Ahlrichs, Theoret. Chim. Acta (Berl.) 68, 231 (1985)

185

M. J. D. Powell, Math. Prog. 1, 26 (1971)

186

A. J. Turner, V. Moliner and I. H. Williams, Phys. Chem. Chem. Phys. 1, 1323 (1999)

187

A. Laio, J. VandeVondele, and U. Röthlisberger J. Phys. Chem. B 106, 7300-7307 (2002).

188

M. Boero and M. Tateno in Modeling Molecular Structure and Reactivity in Biological Systems, p.206-216, RSC Pub., Cape Town, 2006. ISBN 0-85404-668-2.

189