A first principles simulation of rigid water

Journal of Chemical Physics

Volumn 120, Issue 11, 2004, Pages 5192-5198

  Allesch, Markus ^a,b   Schwegler, Eric ^b   Gygi, François ^b   Galli, Giulia ^b  

^a GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^b LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROPHOBIC SOLVATION; RIGID WATER;

COMPUTATIONAL METHODS; DEGREES OF FREEDOM (MECHANICS); DISSOCIATION; EQUATIONS OF MOTION; ERROR ANALYSIS; FREQUENCIES; HYDROPHOBICITY; LAGRANGE MULTIPLIERS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PRESSURE MEASUREMENT;

WATER;

EID: 1842631210     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1647529     Document Type: Article

References (48)

1. J. M. Sorenson, G. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9149 (2000).
2. A. K. Soper, Chem. Phys. 258, 121 (2000).
3. B. Guillot, J. Mol. Liq. 101, 219 (2002).
4. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974).
5. H. J. C. Berendsen, J. P. M. Postma, and W. F. van Gunsteren, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
6. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000).
7. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
8. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi and G. Galli, J. Chem. Phys. 120, 300 (2004).
9. W. F. van Gunsteren and M. Karplus, Macromolecules 15, 1528 (1982).
10. T. Schlick, E. Barth, and M. Mandziuk, Annu. Rev. Biophys. Biomol. Struct. 26, 181 (1997).
11. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 115, 10758 (2001).
12. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 114, 363 (2001).
13. F. Gygi, GP 1.24.0, a general ab initio molecular dynamics program (Lawrence Livermore National Laboratory, Livermore, California, 2003).
14. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
15. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
16. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998).
17. D. R. Hamann, Phys. Rev. B 40, 2980 (1989).
18. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
19. G. Pastore, E. Smargiassi, and F. Buda, Phys. Rev. A 44, 6334 (1991).
20. G. Galli and M. Parrinello, in Computer Simulation in Materials Science, edited by M. Meyer and V. Pontikis (Kluwer Academic, The Netherlands, 1991), pp. 283-304.
21. K. Laasonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 99, 9080 (1993).
22. E. Schwegler, G. Galli, F. Gygi, and R. Q. Hood, Phys. Rev. Lett. 87, 265501 (2001).
23. J. P. Ryckaert, G. Ciccotti, and H. J. C. Berendsen, J. Comput. Phys. 23, 327 (1977).
24. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, Oxford, 1987).
25. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997).
26. P. L. Silvestrelli, N. Marzari, D. Vanderbilt, and M. Parrinello, Solid State Commun. 107, 7 (1998).
27. S. F. Boys, Rev. Mod. Phys. 32, 296 (1960).
28. F. Gygi, J. L. Fattebert, and E. Schwegler, Comput. Phys. Commun. 155, 1 (2003).
29. P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. 82, 3308 (1999).
30. J. Lobaugh and G. A. Voth, J. Chem. Phys. 106, 2400 (1997).
31. D. Asthagiri, L. R. Pratt, and J. D. Kress, Phys. Rev. E 68, 041505 (2003).
32. I. G. Tironi, R. M. Brunne, and W. F. van Gunsteren. Chem. Phys. Lett. 250, 19 (1996).
33. B. Hess, H. Saint-Martin, and H. J. C. Berendsen, J. Chem. Phys. 116, 9602 (2002).
34. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
35. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985).
36. G. S. D. Buono, P. J. Rossky, and J. Schnitker, J. Chem. Phys. 95, 3728 (1991).
37. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001).
38. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003).
39. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1978).
40. R. Mills, J. Phys. Chem. 77, 685 (1973).
41. A. Pasquarello and R. Resta, Phys. Rev. B 68, 174302 (2003).
42. Y. S. Badyal et al., J. Chem. Phys. 112, 9206 (2000).
43. S. A. C. McDowell, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 235, 1 (1995).
44. P. Calaminici, K. Jug, and A. M. Köster, J. Chem. Phys. 109, 7756 (1998).
45. A. J. Cohen and Y. Tantirungrotechai, Chem. Phys. Lett. 299, 465 (1999).
46. C. V. Caillie and R. D. Amos, Chem. Phys. Lett. 328, 446 (2000).
47. E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. 84, 2429 (2000).
48. E. Tsuchida and K. Terakura, J. Phys. Soc. Jpn. 70, 924 (2001).