Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III

Journal of Chemical Physics

Volumn 137, Issue 4, 2012, Pages 144-

  Ramirez R ^a   Neuerburg, N ^a   Fernandez Serra M V ^b   Herrero, C P ^a  

^a INSTITUTO DE CIENCIA DE MATERIALES DE MADRID   (Spain)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85024790835     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4737862     Document Type: Article

References (70)

1. J. A. Barker and R. O. Watts, Chem. Phys. Lett. 3, 144 (1969).10.1016/0009-2614(69)80119-3
2. A. Rahman and F. H. Stillinger, J. Chem. Phys. 55, 3336 (1971).10.1063/1.1676585
3. E. B. Moore and M. Valeria, Nature (London) 479, 506 (2011).10.1038/nature10586
4. W. L. Jorgensen and J. Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 102, 6665 (2005).10.1073/pnas.0408037102
5. C. Vega and J. L. F. Abascal, Phys. Chem. Chem. Phys. 13, 19663 (2011).10.1039/c1cp22168j
6. F. Paesani, W. Zhang, D. A. Case, T. E. Cheatham III, and G. A. Voth, J. Chem. Phys. 125, 184507 (2006).10.1063/1.2386157
7. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009).10.1063/1.3167790
8. H. A. Stern and B. J. Berne, J. Chem. Phys. 115, 7622 (2001).10.1063/1.1407287
9. G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. 128, 074506 (2008).10.1063/1.2837299
10. M. Benoit, A. H. Romero, and D. Marx, Phys. Rev. Lett. 89, 145501 (2002).10.1103/PhysRevLett.89.145501
11. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003).10.1103/PhysRevLett.91.215503
12. M. V. Fernández-Serra and E. Artacho, J. Chem. Phys. 121, 11136 (2004).10.1063/1.1813431
13. M. V. Fernández-Serra and E. Artacho, Phys. Rev. Lett. 96, 016404 (2006).10.1103/PhysRevLett.96.016404
14. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008).10.1103/PhysRevLett.101.017801
15. S. Yoo, X. C. Zeng, and S. S. Xantheas, J. Chem. Phys. 130, 221102 (2009).10.1063/1.3153871
16. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).10.1103/PhysRevLett.92.246401
17. E. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012).10.1103/PhysRevLett.108.105502
18. J. Wang, G. Román-Pérez, J. M. Soler, E. Artacho, and M.-V. Fernández-Serra, J. Chem. Phys. 134, 024516 (2011).10.1063/1.3521268
19. B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011).10.1103/PhysRevLett.107.185701
20. K. Röttger, A. Endriss, J. Ihringer, S. Doyle, and W. F. Kuhs, Acta Cryst. B 68, 91 (2012).10.1107/S0108768111046908
21. K. Röttger, A. Endriss, J. Ihringer, S. Doyle, and W. F. Kuhs, Acta Cryst. 50, 644 (1994).10.1107/S0108768194004933
22. B. Pamuk, J. M. Soler, R. Ramírez, C. P. Herrero, P. W. Stephens, P. B. Allen, and M.-V. Fernández-Serra, Phys. Rev. Lett. 108, 193003 (2012).10.1103/PhysRevLett.108.193003
23. R. A. Kuharski and P. J. Rossky, J. Chem. Phys. 82, 5164 (1985).10.1063/1.448641
24. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 115, 10758 (2001).10.1063/1.1418243
25. L. Hernández de la Peña and P. G. Kusalik, J. Chem. Phys. 121, 5992 (2004).10.1063/1.1783871
26. M. Shiga and W. Shinoda, J. Chem. Phys. 123, 134502 (2005).10.1063/1.2035078
27. F. Paesani, S. Iuchi, and G. A. Voth, J. Chem. Phys. 127, 074506 (2007).10.1063/1.2759484
28. C. McBride, C. Vega, E. G. Noya, R. Ramírez, and L. M. Sesé, J. Chem. Phys. 131, 024506 (2009).10.1063/1.3175694
29. C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé, J. Chem. Phys. 132, 046101 (2010).10.1063/1.3298879
30. R. Ramírez and C. P. Herrero, J. Chem. Phys. 133, 144511 (2010).10.1063/1.3503764
31. C. P. Herrero and R. Ramírez, J. Chem. Phys. 134, 094510 (2011).10.1063/1.3559466
32. C. P. Herrero and R. Ramírez, Phys. Rev. B 84, 224112 (2011).10.1103/PhysRevB.84.224112
33. R. Ramírez and C. P. Herrero, Phys. Rev. B 84, 064130 (2011).10.1103/PhysRevB.84.064130
34. E. Sanz, C. Vega, J. L. F. Abascal, and L. G. MacDowell, Phys. Rev. Lett. 92, 255701 (2004).10.1103/PhysRevLett.92.255701
35. C. Vega, E. Sanz, J. L. F. Abascal, and E. G. Noya, J. Phys.: Condens. Matter 20, 153101 (2008).10.1088/0953-8984/20/15/153101
36. T. E. Markland and D. E. Manolopoulos, Chem. Phys. Lett. 464, 256 (2008).10.1016/j.cplett.2008.09.019
37. M. Ceriotti, D. E. Manolopoulos, and M. Parrinello, J. Chem. Phys. 134, 084104 (2011).10.1063/1.3556661
38. H. Tanaka, J. Mol. Liq. 90, 323 (2001).10.1016/S0167-7322(01)00136-2
39. J. S. Tse, V. P. Shpakov, and V. R. Belosludov, J. Chem. Phys. 111, 11111 (1999).10.1063/1.480470
40. J. Tse, D. D. Klug, C. A. Tulk, I. P. Swainson, E. C. Svensson, C.-K. Loong, V. P. Shpakov, V. R. Belosludov, R. V. Belosludov, and Y. Kawazoe, Nature (London) 400, 647 (1999).10.1038/23216
41. L. Pauling, J. Am. Chem. Soc. 57, 2680 (1935).10.1021/ja01315a102
42. C. Lobban, J. L. Finney, and W. F. Kuhs, J. Chem. Phys. 112, 7169 (2000).10.1063/1.481282
43. V. Buch, P. Sandler, and J. Sadlej, J. Chem. Phys. 102, 8641 (1998).10.1021/jp981302e
44. S. Habershon and D. E. Manolopoulos, Phys. Chem. Chem. Phys. 13, 19714 (2011).10.1039/c1cp21520e
45. M. Cogoni, B. D’Aguanno, L. N. Kuleshova, and D. W. M. Hofmann, J. Chem. Phys. 134, 204506 (2011).10.1063/1.3593200
46. J. A. Hayward and J. R. Reimers, J. Chem. Phys. 106, 1518 (1997).10.1063/1.473300
47. B. Kamb, W. C. Hamilton, S. J. LaPlaca, and A. Prakash, J. Chem. Phys. 55, 1934 (1971).10.1063/1.1676331
48. R. P. Feynman, Statistical Mechanics (Addison-Wesley, New York, 1972).
49. M. J. Gillan, Philos. Mag. A 58, 257 (1988).10.1080/01418618808205187
50. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995).10.1103/RevModPhys.67.279
51. C. Chakravarty, Int. Rev. Phys. Chem. 16, 421 (1997).10.1080/014423597230190
52. G. J. Martyna, A. Hughes, and M. E. Tuckerman, J. Chem. Phys. 110, 3275 (1999).10.1063/1.478193
53. M. E. Tuckerman, in Quantum Simulations of Complex Many–Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu (NIC, FZ Jülich, 2002), p. 269.
54. M. E. Tuckerman and A. Hughes, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, and D. F. Coker (World Scientific, Singapore, 1998), p. 311.
55. M. E. Tuckerman, B. J. Berne, G. J. Martyna, and M. L. Klein, J. Chem. Phys. 99, 2796 (1993).10.1063/1.465188
56. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996).10.1080/00268979600100761
57. P. Pacheco, Parallel Programming with MPI (Morgan-Kaufmann, San Francisco, 1997).
58. G. Kresse, J. Furthmüller, and J. Hafner, Europhys. Lett. 32, 729 (1995).10.1209/0295-5075/32/9/005
59. D. Alfè, G. D. Price, and M. J. Gillan, Phys. Rev. B 64, 045123 (2001).10.1103/PhysRevB.64.045123
60. G. Venkataraman and V. C. Sahni, Rev. Mod. Phys. 42, 409 (1970).10.1103/RevModPhys.42.409
61. N. W. Ashcroft and D. N. Mermin, Solid State Physics (Saunders College, Philadelphia, 1976).
62. E. Libowitzky, Monatsch. Chem. 130, 1047 (1999).10.1007/s007060050263
63. S. Bratos, J.-C. Leicknam, and S. Pommeret, Chem. Phys. 359, 53 (2009).10.1016/j.chemphys.2009.03.016
64. A. D. Fortes, I. G. Wood, M. Alfredsson, L. Vočadlo, and K. S. Knight, J. Appl. Crystallogr. 38, 612 (2005).10.1107/S0021889805014226
65. Y. Koyama, H. Tanaka, G. Gao, and X. C. Zeng, J. Chem. Phys. 121, 7926 (2004).10.1063/1.1801272
66. T. Strässle, S. Klotz, J. S. Loveday, and M. Braden, J. Phys.: Condens. Matter 17, S3029 (2005).10.1088/0953-8984/17/40/006
67. A. Dunaeva, D. Antsyshkin, and O. Kuskov, Solar Syst. Res. 44, 202 (2010).10.1134/S0038094610030044
68. W. F. Giauque and J. W. Stout, J. Am. Chem. Soc. 58, 1144 (1936).10.1021/ja01298a023
69. S. J. Smith, B. E. Lang, S. Liu, J. Boerio-Goates, and B. F. Woodfield, J. Chem. Thermodynamics. 39, 712 (2007).10.1016/j.jct.2006.10.011
70. R. Feistel and W. Wagner, J. Phys. Chem. Ref. Data 35, 1021 (2006).10.1063/1.2183324