A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

Journal of Chemical Physics

Volumn 123, Issue 7, 2005, Pages

  Tabacchi, Gloria ^a   Hutter, Jürg ^b   Mundy, Christopher J ^c  

^a UNIVERSITY OF INSUBRIA   (Italy)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY INTERACTION POTENTIAL; DENSITY-FUNCTIONAL APPROACH; ELECTRONIC CHARGE DISTRIBUTION; LAGRANGIAN FORMALISM; POLARIZABLE MODELS;

COMPUTER SIMULATION; ELECTRON DENSITY MEASUREMENT; FUNCTIONAL ASSESSMENT; LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; POLARIZATION; THERMODYNAMIC PROPERTIES;

PROBABILITY DENSITY FUNCTION;

EID: 34547236926     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2001637     Document Type: Article

References (81)

1. M. Wilson, P. A. Madden, N. C. Pyper, and J. H. Harding, J. Chem. Phys. 104, 8068 (1996).
2. A. J. Rowley, P. Jemmer, M Wilson, and P. A. Madden, J. Chem. Phys. 108, 10209 (1998).
3. A. Aguado, L. Bernasconi, and P. A. Madden, Chem. Phys. Lett. 356, 437 (2002).
4. Y.-P. Liu, K. Kim, B. J. Berne, R. A. Friesner, and S. W. Rick, J. Chem. Phys. 108, 4739 (1998).
5. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
6. J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 110, 741 (1999).
7. R. Chelli, S. Ciabatti, G. Cardini, R. Righini, and P. Procacci, J. Chem. Phys. 111, 4218 (1999).
8. S. W. Rick, J. Chem. Phys. 114, 2276 (2001).
9. H. A. Stern, F. Rittner, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 115, 2237 (2001).
10. J. Morales and T. J. Martinez, J. Phys. Chem. A 108, 3076 (2004).
11. U. Harbola and S. Mukamel, Phys. Rev. A 70, 052506 (2004).
12. Q. Zhang and Z. Z. Yang, Chem. Phys. Lett. 403, 242 (2005).
13. R. Chelli, M. Pagliai, P. Procacci, G. Cardini, and V. Schettino, J. Chem. Phys. 122, 074504 (2005).
14. G. Tabacchi, C. J. Mundy, J. Hutter, and M. Parrinello, J. Chem. Phys. 117, 1416 (2002).
15. A. K. Rappe and W. A. Goddard, J. Phys. Chem. 95, 3358 (1991).
16. D. M. York and W. Yang, J. Chem. Phys. 104, 159 (1996).
17. P. Itskowitz and M. L. Berkowitz, J. Phys. Chem. A 101, 5687 (1997).
18. C. Bret, M. J. Field, and L. Hemmingsen, Mol. Phys. 98, 751 (2000).
19. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
20. F. Ercolessi and J. B. Adams, Europhys. Lett. 26, 583 (1994).
21. R. G. Gordon and Y. S. Kim, J. Chem. Phys. 56, 3122 (1972).
22. Y. S. Kim and R. G. Gordon, J. Chem. Phys. 60, 1842 (1974).
23. D. J. Lacks and R. G. Gordon, Phys. Rev. A 47, 4681 (1993).
24. A. J. Cohen and R. G. Gordon, Phys. Rev. B 12, 3228 (1975).
25. C. Muhlhausen and R. G. Gordon, Phys. Rev. B 23, 900 (1981).
26. J. Harris, Phys. Rev. B 31, 1770 (1985).
27. L. L. Boyer, M. J. Mehl, J. L. Feldman, J. R. Hardy, J. W. Flocken, and C. Y. Fong, Phys. Rev. Lett. 54, 1940 (1985).
28. P. Cortona, Phys. Rev. B 44, 8454 (1991).
29. D. J. Lacks and R. G. Gordon, Phys. Rev. B 48, 2889 (1993).
30. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993).
31. T. A. Wesolowski and A. Warshel, J. Phys. Chem. 98, 5183 (1994).
32. T. A. Wesolowski and J. Weber, Chem. Phys. Lett. 248, 71 (1996).
33. T. A. Wesolowski, J. Chem. Phys. 106, 8516 (1997).
34. T. A. Wesolowski, P.-Y. Morgantini, and J. Weber, J. Chem. Phys. 116, 6411 (2002).
35. T. A. Wesolowski and F. Tran, J. Chem. Phys. 118, 2072 (2003).
36. M. E. Casida and T. A. Wesolowski, Int. J. Quantum Chem. 96, 577 (2004).
37. M. Dulak and T. A. Wesolowski, Int. J. Quantum Chem. 101, 543 (2005).
38. M. Zhao, Y. Xia, M. Ying, X. Liu, P. Liu, and L. Mei, Chem. Phys. Lett. 360, 436 (2002).
39. D. Barker and M. Sprik, Mol. Phys. 101, 1183 (2003).
40. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999).
41. The CP2K developers group, http://cp2k.berlios.de/ (2005).
42. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
43. X. Gonze and J. P. Vigneron, Phys. Rev. B 39, 13120 (1989).
44. X. Gonze, Phys. Rev. A 52, 1096 (1995).
45. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. 113, 7102 (2000).
46. S. Nosé, Mol. Phys. 52, 255 (1984).
47. W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
48. W.H. Press, B.P. Flannery, S.A. Teukolsky, and W.T. Wetterling, Numerical Recipes (Cambridge University Press, Cambridge, 1989).
49. W. C. Topp and J. J. Hopfield, Phys. Rev. B 7, 1295 (1973).
50. E. Smargiassi and P. A. Madden, Phys. Rev. B 49, 5220 (1994).
51. S. Watson, B. J. Jesson, E. A. Carter, and P. A. Madden, Europhys. Lett. 41, 37 (1998).
52. B. J. Zhou, Y. A. Wang, and E. A. Carter, Phys. Rev. B 69, 125109 (2004).
53. N. Troullier and J. L. Martins, Phys. Rev. B 43, 8861 (1991).
54. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
55. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
56. S. Obara and A. Saika, J. Chem. Phys. 84, 3963 (1986).
57. CPMD, Version 3.9, Copyright IBM Corp. 1990-2004, Copyright MPI für Festkörperforschung Stuttgart 1997-2001;
58. http://www.cpmd.org/
59. T. A. Wesolowski and J. Weber, Int. J. Quantum Chem. 61, 303 (1997).
60. Gmelins Handbuch der Anorganischen Chemie (Verlag Chemie, Weinheim, 1965).
61. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
62. C. Lee, W. Yang, and R. C. Parr, Phys. Rev. B 37, 785 (1988).
63. P. Cortona, Phys. Rev. B 46, 2008 (1992).
64. G. Sandrone and D. A. Dixon, J. Phys. Chem. A 102, 10310 (1998).
65. J. W. E. Lewis, K. Singer, and L. V. Woodcock, J. Chem. Soc., Faraday Trans. 2 71, 301 (1975).
66. W. N. Mei, L. L. Boyer, M. L. Mehl, M. M. Ossowski, and H. T. Stokes, Phys. Rev. B 61, 11425 (2000).
67. A. M. Pendas, J. M. Recio, E. Francisco, and V. Luana, Phys. Rev. B 56, 3010 (1997).
68. M. Florez, J. M. Recio, E. Francisco, M. A. Blanco, and A. M. Pendas, Phys. Rev. B 66, 144112 (2002).
69. N. C. Pyper, Chem. Phys. Lett. 220, 70 (1994).
70. N. C. Pyper, J. Chem. Phys. 118, 2308 (2003).
71. A. Aguado, J. Chem. Phys. 119, 8765 (2003).
72. T. A. Wesolowski, R. P. Muller, and A. Warshel, J. Phys. Chem. 100, 15444 (1996).
73. J. Neugebauer, M. J. Louwerse, E. J. Baerends, and T. A. Wesolowski, J. Chem. Phys. 122, 094115 (2005).
74. I. Kuo, C. Mundy, M. McGrath et al., J. Phys. Chem. B 108, 12990 (2004).
75. Crystal Structure Data of Inorganic Compounds, Landott-Börnstein New Series Group III Vol. 7, edited by, K. Hellwege, and, A. Hellwege, (Springer, Berlin, 1973).
76. CRC Handbook of Chemistry and Physics, edited by, D. Lide, (CRC, Boca Raton, FL, 1994).
77. K. O. McLean and C. S. Smith, J. Phys. Chem. Solids 33, 275 (1972).
78. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1971).
79. J. T. Lewis, A. Lehoczky, and C. V. Briscoe, Phys. Rev. 161, 877 (1967).
80. S. Zemczuzny and F. Rambach, Z. Anorg. Chem. 65, 403 (1910).
81. G. Wagner and L. Lippert, Z. Phys. Chem. Abt. B 31, 263 (1936).