The random phase approximation applied to ice

Journal of Chemical Physics

Volumn 140, Issue 8, 2014, Pages

  MacHer, M ^a   Klimes J ^a   Franchini, C ^a   Kresse, G ^a  

^a UNIVERSITY OF VIENNA   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION ALGORITHMS; MONTE CARLO METHODS; VAN DER WAALS FORCES;

AMBIENT CONDITIONS; CORRELATION ENERGY; DENSITY FUNCTIONALS; DIFFUSION MONTE CARLO; MOLECULAR WATER; RANDOM PHASE APPROXIMATIONS; RELATIVE ENERGIES; VAN DER WAALS INTERACTIONS;

ICE;

EID: 84896750818     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4865748     Document Type: Article

References (100)

1. C. Lee, D. Vanderbilt, K. Laasonen, R. Car, and M. Parrinello, Phys. Rev. Lett. 69, 462 (1992). 10.1103/PhysRevLett.69.462
2. G. A. Tribello, B. Slater, and C. G. Salzmann, J. Am. Chem. Soc. 128, 12594 (2006). 10.1021/ja0630902
3. P. J. Feibelman, Phys. Chem. Chem. Phys. 10, 4688 (2008). 10.1039/b808482n
4. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. 101, 183005 (2008). 10.1103/PhysRevLett.101.183005
5. I. Hamada, J. Chem. Phys. 133, 214503 (2010). 10.1063/1.3507916
6. 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
7. E. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012). 10.1103/PhysRevLett.108.105502
8. B. Pamuk, J. M. Soler, R. Ramírez, C. P. Herrero, P. Stephens, P. B. Allen, and M.-V. Fernández-Serra, Phys. Rev. Lett. 108, 193003 (2012). 10.1103/PhysRevLett.108.193003
9. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993). 10.1063/1.465574
10. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996). 10.1063/1.471957
11. P. L. Silvestrelli and M. Parrinello, J. Chem. Phys. 111, 3572 (1999). 10.1063/1.479638
12. B. Chen, I. Ivanov, M. L. Klein, and M. Parrinello, Phys. Rev. Lett. 91, 215503 (2003). 10.1103/PhysRevLett.91.215503
13. D. Asthagiri, L. R. Pratt, and J. D. Kress, Phys. Rev. E 68, 041505 (2003). 10.1103/PhysRevE.68.041505
14. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). 10.1063/1.1630560
15. E. Schwegler, J. C. Grossman, F. Gygi, and G. Galli, J. Chem. Phys. 121, 5400 (2004). 10.1063/1.1782074
16. M. V. Fernández-Serra and E. Artacho, J. Chem. Phys. 121, 11136 (2004). 10.1063/1.1813431
17. I.-F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, and M. Parrinello, J. Phys. Chem. B 108, 12990 (2004). 10.1021/jp047788i
18. M. J. McGrath, J. I. Siepmann, I.-F. W. Kuo, C. J. Mundy, J. VandeVondele, J. Hutter, F. Mohamed, and M. Krack, J. Phys. Chem. A 110, 640 (2006). 10.1021/jp0535947
19. T. Todorova, A. P. Seitsonen, J. Hutter, I.-F. W. Kuo, and C. J. Mundy, J. Phys. Chem. B 110, 3685 (2006). 10.1021/jp055127v
20. H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. 125, 154507 (2006). 10.1063/1.2354158
21. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
22. T. D. Kühne, M. Krack, and M. Parrinello, J. Chem. Theory Comput. 5, 235 (2009). 10.1021/ct800417q
23. S. Yoo, X. C. Zeng, and S. S. Xantheas, J. Chem. Phys. 130, 221102 (2009). 10.1063/1.3153871
24. I.-C. Lin, A. P. Seitsonen, M. D. Coutinho-Neto, I. Tavernelli, and U. Rothlisberger, J. Phys. Chem. B 113, 1127 (2009). 10.1021/jp806376e
25. J. Schmidt, J. VandeVondele, I.-F. W. Kuo, D. Sebastiani, J. I. Siepmann, J. Hutter, and C. J. Mundy, J. Phys. Chem. B 113, 11959 (2009). 10.1021/jp901990u
26. C. Zhang, D. Donadio, F. Gygi, and G. Galli, J. Chem. Theory Comput. 7, 1443 (2011). 10.1021/ct2000952
27. O. Akin-Ojo and F. Wang, Chem. Phys. Lett. 513, 59 (2011). 10.1016/j.cplett.2011.07.064
28. 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
29. S. Yoo and S. S. Xantheas, J. Chem. Phys. 134, 121105 (2012). 10.1063/1.3573375
30. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011). 10.1021/ct200329e
31. K. Kim and K. D. Jordan, J. Phys. Chem. 98, 10089 (1994). 10.1021/j100091a024
32. S. S. Xantheas, J. Chem. Phys. 102, 4505 (1995). 10.1063/1.469499
33. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 116 (2002). 10.1063/1.1423941
34. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 127, 184104 (2007). 10.1063/1.2790009
35. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 131, 124509 (2009). 10.1063/1.3236840
36. E. E. Dahlke, R. M. Olson, H. R. Leverentz, and D. G. Truhlar, J. Phys. Chem. A 112, 3976 (2008). 10.1021/jp077376k
37. G. C. Shields and K. N. Kirschner, Synth. React. Inorg., Met.-Org., Nano-Met. Chem. 38, 32 (2008). 10.1080/15533170701853918
38. J. R. Hammond, N. Govind, K. Kowalski, J. Autschbach, and S. S. Xantheas, J. Chem. Phys. 131, 214103 (2009). 10.1063/1.3263604
39. F.-F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, J. Chem. Phys. 132, 134303 (2010). 10.1063/1.3373815
40. R. M. Shields, B. Temelso, K. A. Archer, T. E. Morrell, and G. C. Shields, J. Phys. Chem. A 114, 11725 (2010). 10.1021/jp104865w
41. P. J. Bygrave, N. L. Allan, and F. R. Manby, J. Chem. Phys. 137, 164102 (2012). 10.1063/1.4759079
42. M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. 136, 244105 (2012). 10.1063/1.4730035
43. M. J. Gillan, D. Alfè, P. J. Bygrave, C. R. Taylor, and F. R. Manby, J. Chem. Phys. 139, 114101 (2013). 10.1063/1.4820906
44. M. D. Ben, M. Schönherr, J. Hutter, and J. VandeVondele, J. Phys. Chem. Lett. 4, 3753 (2013). 10.1021/jz401931f
45. M. D. Ben, J. Hutter, and J. VandeVondele, J. Chem. Theory Comput. 9, 2654 (2013). 10.1021/ct4002202
46. D. P. O'Neill, N. L. Allan, and F. R. Manby, in Accurate Condensed-Phase Quantum Chemistry, edited by F. Manby (CRC Press, Taylor and Francis Group, Boca Raton, 2010).
47. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
48. D. C. Langreth, M. Dion, H. Rydberg, E. Schroder, P. Hyldgaard, and B. I. Lundqvist, Int. J. Quant. Chem. 101, 599 (2005). 10.1002/qua.20315
49. A. K. Kelkkanen, B. I. Lundqvist, and J. K. Nørskov, J. Chem. Phys. 131, 046102 (2009). 10.1063/1.3193462
50. S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
51. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
52. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler, J. Chem. Phys. 129, 194111 (2008). 10.1063/1.3012573
53. J. Klimeš and A. Michaelides, J. Chem. Phys. 137, 120901 (2012). 10.1063/1.4754130
54. J. Carrasco, B. Santra, J. Klimeš, and A. Michaelides, Phys. Rev. Lett. 106, 026101 (2011). 10.1103/PhysRevLett.106.026101
55. J. Carrasco, A. Hodgson, and A. Michaelides, Nature Mater. 11, 667 (2012). 10.1038/nmat3354
56. J. Carrasco, J. Klimeš, and A. Michaelides, J. Chem. Phys. 138, 024708 (2013). 10.1063/1.4773901
57. J. Harl and G. Kresse, Phys. Rev. B 77, 045136 (2008). 10.1103/PhysRevB.77.045136
58. S. Lebègue, J. Harl, T. Gould, J. G. Ángyán, G. Kresse, and J. F. Dobson, Phys. Rev. Lett. 105, 196401 (2010). 10.1103/PhysRevLett.105.196401
59. X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 106, 153003 (2011). 10.1103/PhysRevLett.106.153003
60. J. Harl and G. Kresse, Phys. Rev. Lett. 103, 056401 (2010). 10.1103/PhysRevLett.103.056401
61. J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B 81, 115126 (2010). 10.1103/PhysRevB.81.115126
62. L. Schimka, R. Gaudoin, J. Klimeš, M. Marsman, and G. Kresse, Phys. Rev. B 87, 214102 (2013). 10.1103/PhysRevB.87.214102
63. J. Yan, J. S. Hummelshøj, and J. K. Nørskov, Phys. Rev. B 87, 075207 (2013). 10.1103/PhysRevB.87.075207
64. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
65. G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
66. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996); 10.1103/PhysRevLett.77.3865
67. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 78, 1396 (1997). 10.1103/PhysRevLett.78.1396
68. J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler, New J. Phys. 14, 043002 (2012). 10.1088/1367-2630/14/4/043002
69. X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, New J. Phys. 14, 053020 (2012). 10.1088/1367-2630/14/ 5/053020
70. X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler, Phys. Rev. B 88, 035120 (2013). 10.1103/PhysRevB.88.035120
71. A. J. Leadbetter, R. C. Ward, J. W. Clark, P. A. Tucker, T. Matsuo, and H. Suga, J. Chem. Phys. 82, 424 (1985). 10.1063/1.448763
72. R. Howe and R. W. Whitworth, J. Chem. Phys. 90, 4450 (1989). 10.1063/1.456630
73. D. R. Hamann, Phys. Rev. B 55, R10157 (1997). 10.1103/PhysRevB.55.R10157
74. B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler, J. Chem. Phys. 139, 154702 (2013). 10.1063/1.4824481
75. E. R. Davidson and K. Morokuma, J. Chem. Phys. 81, 3741 (1984). 10.1063/1.448101
76. G. Profeta and S. Scandolo, Phys. Rev. B 84, 024103 (2011). 10.1103/PhysRevB.84.024103
77. B. J. Murray, D. A. Knopf, and A. K. Bertram, Nature (London) 434, 202 (2005). 10.1038/nature03403
78. Z. Raza, D. Alfé, C. G. Salzmann, J. Klimeš, A. Michaelides, and B. Slater, Phys. Chem. Chem. Phys. 13, 19788 (2011). 10.1039/c1cp22506e
79. c: Spectroscopy and computer simulations," J. Phys. Chem. C (submitted).
80. E. Whalley, J. B. R. Heath, and D. W. Davidson, J. Chem. Phys. 48, 2362 (1968). 10.1063/1.1669438
81. B. Kamb, Acta Crystallographica 17, 1437 (1964). 10.1107/ S0365110X64003553
82. M. Chaplin, Water phase diagram (2012), see http://www.lsbu.ac.uk/water/ phase.html; accessed 2. 7. 2012.
83. C. G. Salzmann, Science 311, 1758 (2006). 10.1126/science.1123896
84. C. Salzmann, P. Radaelli, E. Mayer, and J. Finney, Phys. Rev. Lett. 103, 105701 (2009). 10.1103/PhysRevLett.103.105701
85. W. F. Kuhs, J. L. Finney, C. Vettier, and D. V. Bliss, J. Chem. Phys. 81, 3612 (1984). 10.1063/1.448109
86. P. Pruzan, J. C. Chervin, and B. Canny, J. Chem. Phys. 99, 9842 (1993). 10.1063/1.465467
87. J. D. Jorgensen, R. A. Beyerlein, N. Watanabe, and T. G. Worlton, J. Chem. Phys. 81, 3211 (1984). 10.1063/1.448027
88. Y. Yoshimura, S. T. Stewart, M. Somayazulu, H.-k. Mao, and R. J. Hemley, J. Chem. Phys. 124, 024502 (2006). 10.1063/1.2140277
89. S. J. La Placa, W. C. Hamilton, B. Kamb, and A. Prakash, J. Chem. Phys. 58, 567 (1973). 10.1063/1.1679238
90. J. D. Londono, W. F. Kuhs, and J. L. Finney, J. Chem. Phys. 98, 4878 (1993). 10.1063/1.464942
91. E. Whalley, J. Chem. Phys. 81, 4087 (1984). 10.1063/1.448153
92. J. Lekner, Phys. B: Condens. Matter 240, 263 (1997). 10.1016/S0921- 4526(97)00430-4
93. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
94. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003). 10.1063/1.1564060
95. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006). 10.1063/1.2204597
96. P. V. Hobbs, Ice Physics, Oxford Classic Texts in the Physical Sciences (Oxford University Press, New York, 1974).
97. C. Vega, C. McBride, E. Sanz, and J. L. F. Abascal, Phys. Chem. Chem. Phys. 7, 1450 (2005). 10.1039/b418934e
98. C. M. B. Line and R. W. Whitworth, J. Chem. Phys. 104, 10008 (1996). 10.1063/1.471745
99. A. D. Fortes, I. G. Wood, M. Alfredsson, L. Vočadlo, and K. S. Knight, J. Appl. Crystallogr. 38, 612 (2005). 10.1107/S0021889805014226
100. C. Lobban, J. L. Finney, and W. F. Kuhs, J. Chem. Phys. 117, 3928 (2002). 10.1063/1.1495837