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Journal of Chemical Physics

Volumn 117, Issue 4, 2002, Pages 1416-1433

Classical polarizable force fields parametrized from ab initio calculations

(4) Tabacchi, Gloria a Mundy, Christopher J b Hutter, Jürg c Parrinello, Michele d,e

a UNIVERSITY OF INSUBRIA (Italy)

b LAWRENCE LIVERMORE NATIONAL LABORATORY (United States)

c UNIVERSITY OF ZURICH (Switzerland)

d Centro Svizzero Di Calcolo Scientifico (Switzerland)

e ETH ZURICH (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; CRYSTAL STRUCTURE; ELASTIC MODULI; ELECTRIC POTENTIAL; ELECTROSTATICS; GROUND STATE; LATTICE CONSTANTS; LITHIUM COMPOUNDS; MOLECULAR WEIGHT; PHASE TRANSITIONS; POLARIZATION; PRESSURE EFFECTS; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY (DFT); GAUSSIAN BASIS FUNCTIONS;

MOLECULAR DYNAMICS;

EID: 0037158061 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1487822 Document Type: Article

Times cited : (64)

References (89)

1
- 0003569570
- Oxford University Press, Oxford
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.¹ Yang, W.²

2
- 0035312821
- (2001) Curr Opin. Struct. Biol. , vol.11 , pp. 236
- Halgrem, T.¹ Damm, W.²

3
- 4243606192
- (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
- Car, R.¹ Parrinello, M.²

4
- 36549102663
- (1988) J. Chem. Phys. , vol.89 , pp. 7556
- Sprik, M.¹ Klein, M.²

5
- 0000218559
- (1991) J. Phys. Chem. , vol.95 , pp. 2283
- Sprik, M.¹

6
- 36149034684
- (1993) J. Phys.: Condens. Matter , vol.5 , pp. 2687
- Wilson, M.¹ Madden, P.²

7
- 36448999850
- (1994) J. Chem. Phys. , vol.101 , pp. 6141
- Rick, S.¹ Smart, S.² Berne, B.³

8
- 0001533971
- (1940) Philos. Trans. R. Soc. London, Ser. A , vol.238 , pp. 513
- Kellerman, E.¹

9
- 84946448340
- (1971) CRC Crit. Rev. Solid State Mater. Sci. , vol.2 , pp. 1
- Cochran, W.¹

10
- 0001458343
- (1973) Phys. Rev. B , vol.8 , pp. 826
- Ree, F.¹ Holt, A.²

11
- 0030371152
- (1996) Chem. Soc. Rev. , vol.25 , pp. 339
- Madden, P.¹ Wilson, M.²

12
- 84914325477
- (1976) Adv. Phys. , vol.25 , pp. 247
- Sangster, M.¹ Dixon, M.²

13
- 34548433670
- (1958) Phys. Rev. , vol.112 , pp. 90
- Dick, B.¹ Overhanser, A.²

14
- 0000754031
- (1966) Solid State Commun. , vol.4 , pp. 347
- Schröder, U.¹

15
- 0000490929
- (1974) J. Phys. Chem. Solids , vol.35 , pp. 195
- Sangster, M.¹

16
- 0020781019
- (1983) Philos. Mag. B , vol.48 , pp. 13
- Dixon, M.¹

17
- 0001109365
- (1991) J. Phys.: Condens. Matter , vol.3 , pp. 8751
- O'Sullivan, K.¹ Madden, P.²

18
- 30244524521
- (1993) J. Phys.: Condens. Matter , vol.5 , pp. 1019
- Lindan, P.¹ Gillan, M.²

19
- 2042467028
- (1993) J. Phys.: Condens. Matter , vol.5 , pp. 1031
- Mitchell, P.¹ Fincham, D.²

20
- 0001009020
- (1996) J. Chem. Phys. , vol.104 , pp. 8068
- Wilson, M.¹ Madden, P.² Pyper, N.³ Harding, J.⁴

21
- 0000466475
- (1998) J. Chem. Phys. , vol.108 , pp. 10209
- Rowley, A.¹ J̈emmer, P.² Wilson, M.³ Madden, P.⁴

22
- 0000674307
- (1998) J. Phys. Chem. A , vol.102 , pp. 8377
- J̈emmer, P.¹ Fowler, P.² Wilson, M.³ Madden, P.⁴

23
- 0000738387
- (1999) J. Chem. Phys. , vol.111 , pp. 2038
- J̈emmer, P.¹ Wilson, M.² Madden, P.³ Fowler, P.⁴

24
- 0002867675
- (1999) Chem. Phys. Lett. , vol.299 , pp. 51
- Domene, C.¹ Fowler, P.² J̈emmer, P.³ Madden, P.⁴

25
- 0000179163
- (1996) J. Phys. Chem. , vol.100 , pp. 1227
- Wilson, M.¹ Madden, P.² Costa-Cabral, B.J.³

26
- 0001605590
- (1999) J. Chem. Phys. , vol.111 , pp. 2028
- Hutchinson, F.¹ Rowley, A.² Walters, M.³ Wilson, M.⁴ Madden, P.⁵ Wasse, J.⁶ Salmon, P.⁷

27
- 0002465982
- (2000) J. Phys.: Condens. Matter , vol.12
- Madden, P.¹ Wilson, M.²

28
- 0035829679
- (2001) J. Chem. Phys. , vol.115 , pp. 8603
- Aguado, A.¹ Wilson, M.² Madden, P.³

29
- 4243709791
- (1998) Chem. Phys. Lett. , vol.294 , pp. 1998
- Wheatley, R.¹

30
- 0000904336
- (2001) Chem. Phys. Lett. , vol.333 , pp. 403
- Domene, C.¹ Fowler, P.² Wilson, M.³ Madden, P.⁴ Wheatley, R.⁵

31
- 0000357435
- (1991) Adv. Solid State Chem. , vol.2 , pp. 223
- Pyper, N.¹

32
- 0001809719
- (1994) Chem. Phys. Lett. , vol.220 , pp. 70
- Pyper, N.¹

33
- 0028768379
- (1994) J. Phys.: Condens. Matter , vol.6 , pp. 6485
- Harding, J.¹ Lindan, P.² Pyper, N.³

34
- 0001123764
- (1996) J. Phys.: Condens. Matter , vol.8 , pp. 5509
- Pyper, N.¹

35
- 0041451886
- (1985) Phys. Rev. Lett. , vol.54 , pp. 1940
- Boyer, L.¹ Mehl, M.² Feldman, J.³ Hardy, J.⁴ Flocken, J.⁵ Fong, C.⁶

36
- 0000338801
- (1975) Phys. Rev. B , vol.12 , pp. 3228
- Cohen, A.¹ Gordon, R.²

37
- 0001320355
- (1981) Phys. Rev. B , vol.23 , pp. 900
- Muhlhausen, C.¹ Gordon, R.²

38
- 0001095037
- (1993) Phys. Rev. B , vol.48 , pp. 2889
- Lacks, D.¹ Gordon, R.²

39
- 0001349177
- (1998) J. Chem. Phys. , vol.108 , pp. 4739
- Liu, Y.-P.¹ Kim, K.² Berne, B.³ Friesner, R.⁴ Rick, S.W.⁵

40
- 0000705154
- (1999) J. Chem. Phys. , vol.110 , pp. 741
- Banks, J.¹ Kaminski, G.² Zhou, R.³ Mainz, D.⁴ Berne, B.⁵ Friesner, R.⁶

41
- 0000560203
- (1999) J. Phys. Chem. B , vol.103 , pp. 4730
- Stern, H.¹ Kaminski, G.² Banks, J.³ Zhou, R.⁴ Berne, B.⁵ Friesner, R.⁶

42
- 0000397454
- (1999) J. Chem. Phys. , vol.111 , pp. 8569
- Chelli, R.¹ Procacci, P.² Righini, R.³ Califano, S.⁴

43
- 0000381159
- (1999) J. Chem. Phys. , vol.111 , pp. 4218
- Chelli, R.¹ Ciabatti, S.² Cardini, G.³ Righini, R.⁴ Procacci, P.⁵

44
- 0000782351
- (2000) J. Phys. Chem. B , vol.104 , pp. 2391
- Chen, B.¹ Xing, J.² Siepmann, J.³

45
- 0034831674
- (2001) J. Chem. Phys. , vol.114 , pp. 2276
- Rick, S.¹

46
- 0035424605
- (2001) J. Chem. Phys. , vol.115 , pp. 2237
- Stern, H.¹ Rittner, F.² Berne, B.³ Friesner, R.⁴

47
- 0035961092
- (2001) J. Phys. Chem. A , vol.105 , pp. 11470
- Ferenczy, G.¹ Reynolds, C.²

48
- 0005659931
- (1951) Science , vol.114 , pp. 670
- Sanderson, R.¹

49
- 0005749779
- (1991) J. Phys. Chem. , vol.95 , pp. 2391
- Rappe, A.¹ Goddard, W.²

50
- 0001734664
- (1996) J. Chem. Phys. , vol.104 , pp. 159
- York, D.¹ Yang, W.²

51
- 0031176240
- (1997) J. Phys. Chem. A , vol.101 , pp. 5687
- Itskowitz, P.¹ Berkowitz, M.L.²

52
- 0034630796
- (2000) Mol. Phys. , vol.98 , pp. 751
- Bret, C.¹ Field, M.² Hemmingsen, L.³

53
- 0000111746
- (1987) Phys. Rev. Lett. , vol.58 , pp. 1861
- Baroni, S.¹ Giannozzi, P.² Testa, A.³

54
- 0000788950
- (1989) Phys. Rev. B , vol.39 , pp. 13120
- Gonze, X.¹ Vigneron, J.P.²

55
- 33748544874
- (1995) Phys. Rev. A , vol.52 , pp. 1096
- Gonze, X.¹

56
- 0034323352
- (2000) J. Chem. Phys. , vol.113 , pp. 7102
- Putrino, A.¹ Sebastiani, D.² Parrinello, M.³

57
- 0000655706
- (1994) Europhys. Lett. , vol.26 , pp. 583
- Ercolessi, F.¹ Adams, J.²

58
- 0030135018
- (1996) Modell. Simul. Mater. Sci. Eng. , vol.4 , pp. 293
- Liu, X.-Y.¹ Adams, J.² Ercolessi, F.³ Moriarty, J.⁴

59
- 0002966916
- (1932) Z. Phys. , vol.75 , pp. 1
- Born, M.¹ Mayer, J.²

60
- 0346539301
- (1964) J. Phys. Chem. Solids , vol.25 , pp. 45
- Tosi, M.P.¹ Fumi, F.G.²

61
- 33646656867
- (1991) Phys. Rev. B , vol.44 , pp. 8503
- Gonze, X.¹ Stumpf, R.² Scheffler, M.³

62
- 0004161838
- Cambridge University Press, Cambridge
- (1989) Numerical Recipes
- Press, W.¹ Flannery, B.P.² Teukolsky, S.A.³ Wetterling, W.T.⁴

63
- 36149017081
- (1931) Phys. Rev. , vol.37 , pp. 682
- Slater, J.¹ Kirkwood, J.²

64
- 0001060947
- (1984) Phys. Rev. B , vol.29 , pp. 1035
- Fowler, P.¹ Madden, P.²

65
- 0000790755
- (1998) Phys. Rev. Lett. , vol.80 , pp. 4153
- Kohn, W.¹ Meir, Y.² Makarov, D.³

66
- 0347291894
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 7512
- Parr, R.¹ Pearson, R.²

67
- 33845279880
- (1988) Inorg. Chem. , vol.27 , pp. 734
- Pearson, R.¹

68
- 0021373816
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 944
- Nalewajski, R.¹

69
- 33645848041
- (1985) J. Phys. Chem. , vol.89 , pp. 2831
- Nalewajski, R.¹

70
- 0001608014
- (1993) Phys. Rev. B , vol.48 , pp. 5031
- Teter, M.¹

71
- 0001351922
- (1995) Phys. Rev. B , vol.52 , pp. 11793
- Filippetti, A.¹ Vanderbilt, D.² Zhong, W.³ Cai, Y.⁴ Bahcelet, G.⁵

72
- 36549098458
- (1986) J. Chem. Phys. , vol.84 , pp. 3963
- Obara, S.¹ Saika, A.²

73
- 84943502952
- (1984) Mol. Phys. , vol.52 , pp. 255
- Nosé, S.¹

74
- 0001538909
- (1985) Phys. Rev. A , vol.31 , pp. 1695
- Hoover, W.G.¹

75
- 0003925484
- MPI für Festkörperforschung, Stuttgart, and IBM Zürich Research Laboratory
- (1990) CPMD code, version 3.3
- Hutter, J.¹ Ballone, P.² Bernasconi, M.³ Focher, P.⁴ Fois, E.⁵ Goedecker, S.⁶ Parrinello, M.⁷ Tuckerman, M.⁸

76
- 0003472375
- Verlag Chemie GmbH. Weinheim
- (1965) Gmelins Handbuch der Anorganischen Chemie

77
- 0028539640
- (1994) J. Phys.: Condens. Matter , vol.6 , pp. 10593
- Fowler, P.¹ Harding, J.² Pyper, N.³

78
- 84982379290
- (1960) Ann. N.Y. Acad. Sci. , vol.79 , pp. 762
- Levey, H.¹ Agron, P.² Bredig, M.³ Danford, M.⁴

79
- 0005651997
- (1991) Z. Naturforsch. A , vol.46 , pp. 155
- Itoh, S.¹ Konagai, M.² Takahashi, K.³

80
- 0000373003
- (1975) J. Chem. Soc., Faraday Trans. 2 , vol.71 , pp. 301
- Lewis, J.¹ Singer, K.² Woodcock, L.³

81
- 0005679158
- (1975) J. Chem. Soc., Faraday Trans. 2 , vol.71 , pp. 1730
- Michielsen, J.¹ Woerlee, P.² De Graaf, F.V.³ Ketelaar, J.⁴

82
- 0004173148
- Academic, New York
- (1967) Molten Salts Handbook
- Janz, G.¹

83
- 11644300413
- (1972) J. Phys.: Condens. Matter , vol.8 , pp. 1332
- Ghosh, A.¹ Sarkar, A.² Basu, A.³

84
- 0003998388
- CRC, Boca Raton, FL
- (1994) CRC Handbox of Chemistry and Physics
- Lide, D.¹

85
- 0005715391
- (1998) Phys. Rev. B , vol.57 , pp. 4327
- Doll, K.¹ Stoll, H.²

86
- 0005649790
- (1972) J. Phys. Chem. Solids , vol.33 , pp. 275
- McLean, K.¹ Smith, C.²

87
- 0001431331
- (1992) Phys. Rev. B , vol.45 , pp. 5687
- Deppe, J.¹ Balkanski, M.² Wallis, R.³ McGurn, A.⁴

88
- 33645961739
- (1995) J. Chem. Phys. , vol.103 , pp. 8577
- Essmann, U.¹ Perera, L.² Berkowitz, M.³ Darden, T.⁴ Lee, H.⁵ Pedersen, L.⁶

89
- 22244433235
- (1998) J. Chem. Phys. , vol.109 , pp. 7678
- Desemo, M.¹ Holm, C.²

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