Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Journal of Chemical Physics

Volumn 142, Issue 3, 2015, Pages

  Miceli, Giacomo ^a   De Gironcoli, Stefano ^b   Pasquarello, Alfredo ^a  

^a EPFL   (Switzerland)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

DIMERS; DISTRIBUTION FUNCTIONS; HYDROGEN BONDS; LIQUIDS; VAN DER WAALS FORCES;

DISPERSION INTERACTION; FIRST PRINCIPLES MOLECULAR DYNAMICS; HYDROGEN BOND INTERACTION; HYDROGEN BOND NETWORKS; PARTIAL RADIAL DISTRIBUTION FUNCTIONS; SELF-DIFFUSION COEFFICIENTS; STRUCTURAL ARRANGEMENT; VAN DER WAALS INTERACTIONS;

MOLECULAR DYNAMICS;

ICE; WATER;

CHEMICAL MODEL; CHEMISTRY; DEFENSE MECHANISM; DIFFUSION; HYDROGEN BOND; MOLECULAR DYNAMICS;

DIFFUSION; HYDROGEN BONDING; ICE; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; SUBLIMATION; WATER;

EID: 84923763482     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4905333     Document Type: Article

References (64)

1. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983). 10.1063/1.445869
2. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
3. K. Laasonen, M. Sprik, M. Parrinello, and R. Car, J. Chem. Phys. 99, 9080 (1993). 10.1063/1.465574
4. M. Sprik, J. Hutter, and M. Parrinello, J. Chem. Phys. 105, 1142 (1996). 10.1063/1.471957
5. S. Izvekov and G. A. Voth, J. Chem. Phys. 116, 10372 (2002). 10.1063/1.1473659
6. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2003). 10.1063/1.1630560
7. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, and M. Parrinello, J. Chem. Phys. 122, 014515 (2004). 10.1063/1.1828433
8. P.-L. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). 10.1063/1.1908913
9. H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. 126, 164501 (2007). 10.1063/1.2718521
10. 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
11. 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
12. M. Guidon, F. Schiffmann, J. Hutter, and J. VandeVondele, J. Chem. Phys. 128, 214104 (2008). 10.1063/1.2931945
13. J. A. Morrone and R. Car, Phys. Rev. Lett. 101, 017801 (2008). 10.1103/PhysRevLett.101.017801
14. S. Grimme, J. Comput. Chem. 25, 1463 (2004). 10.1002/jcc.20078
15. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004) 10.1103/PhysRevLett.92.246401;
16. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 95, 109902 (2005). 10.1103/physrevlett.95.109902
17. T. Thonhauser, V. R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D. C. Langreth, Phys. Rev. B 76, 125112 (2007). 10.1103/PhysRevB.76.125112
18. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (2010). 10.1103/PhysRevB.82.081101
19. V. R. Cooper, Phys. Rev. B 81, 161104 (2010). 10.1103/PhysRevB.81.161104
20. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
21. M. Del Ben, M. Schonherr, J. Hutter, and J. VandeVondele, J. Phys. Chem. Lett. 4, 3753 (2013). 10.1021/jz401931f
22. 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
23. 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
24. I.-C. Lin, A. P. Seitsonen, I. Tavernelli, and U. Rothlisberger, J. Chem. Theory Comput. 8, 3902 (2012). 10.1021/ct3001848
25. A. Tkatchenko and M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009). 10.1103/PhysRevLett.102.073005
26. R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108 (2013). 10.1103/PhysRevB.87.041108
27. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
28. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
29. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
30. W. Hujo and S. Grimme, J. Chem. Theory Comput. 7, 3866 (2011). 10.1021/ct200644w
31. T. Björkman, A. Gulans, A. V. Krasheninnikov, and R. M. Nieminen, Phys. Rev. Lett. 108, 235502 (2012). 10.1103/PhysRevLett.108.235502
32. T. Björkman, Phys. Rev. B 86, 165109 (2012). 10.1103/PhysRevB.86.165109
33. M. Parrinello and A. Rahman, Phys. Rev. Lett. 45, 1196 (1980). 10.1103/PhysRevLett.45.1196
34. E. Schwegler, G. Galli, and F. Gygi, Phys. Rev. Lett. 84, 2429 (2000). 10.1103/PhysRevLett.84.2429
35. M. Bernasconi, G. Chiarotti, P. Focher, S. Scandolo, E. Tosatti, and M. Parrinello, J. Phys. Chem. Solids 56, 501 (1995). 10.1016/0022-3697(94)00228-2
36. T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977). 10.1063/1.433969
37. J. Odutola and T. Dyke, J. Chem. Phys. 72, 5062 (1980). 10.1063/1.439795
38. G. A. Jeffrey, An Introduction to Hydrogen Bonding (Oxford University Press, New York, 1997), Vol. 12.
39. K. Kim and K. D. Jordan, J. Phys. Chem. 98, 10089 (1994). 10.1021/j100091a024
40. M. W. Feyereisen, D. Feller, and D. A. Dixon, J. Phys. Chem. 100, 2993 (1996). 10.1021/jp952860l
41. P. Jurečka, J. Šponer, J. ÄŒerná and P. Hobza, Phys. Chem. Chem. Phys. 8, 1985 (2006). 10.1039/b600027d
42. J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 515 (1933). 10.1063/1.1749327
43. D. R. Hamann, Phys. Rev. B 55, 65879 (1997). 10.1103/PhysRevB.55.14784
44. B. Kolb and T. Thonhauser, Phys. Rev. B 84, 045116 (2011). 10.1103/PhysRevB.84.045116
45. 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
46. P. J. Feibelman, Phys. Chem. Chem. Phys. 10, 4688 (2008). 10.1039/b808482n
47. E. Whalley, J. Chem. Phys. 81, 4087 (1984). 10.1063/1.448153
48. V. R. Brill and A. Tippe, Acta Crystallogr. 23, 343 (1967). 10.1107/S0365110X67002774
49. P. V. Hobbs, Ice Physics (Clarendon Press, Oxford, 1974), p. 263.
50. L. B. Skinner, C. Huang, D. Schlesinger, L. G. Pettersson, A. Nilsson, and C. J. Benmore, J. Chem. Phys. 138, 074506 (2013). 10.1063/1.4790861
51. A. Soper, J. Phys.: Condens. Matter 19, 335206 (2007). 10.1088/0953-8984/19/33/335206
52. G. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. 113, 9140 (2000). 10.1063/1.1319614
53. A. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
54. A. M. Saitta and F. Datchi, Phys. Rev. E 67, 020201 (2003). 10.1103/PhysRevE.67.020201
55. J. R. Errington and P. G. Debenedetti, Nature 409, 318 (2001). 10.1038/35053024
56. E. Shiratani and M. Sasai, J. Chem. Phys. 108, 3264 (1998). 10.1063/1.475723
57. J. C. Palmer, F. Martelli, Y. Liu, R. Car, A. Z. Panagiotopoulos, and P. G. Debenedetti, Nature 510, 385 (2014). 10.1038/nature13405
58. R. Mills, J. Phys. Chem. 77, 685 (1973). 10.1021/j100624a025
59. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1978). 10.1039/dc9786600199
60. A. Soper, F. Bruni, and M. Ricci, J. Chem. Phys. 106, 247 (1997). 10.1063/1.473030
61. A. Luzar and D. Chandler, Phys. Rev. Lett. 76, 928 (1996). 10.1103/PhysRevLett.76.928
62. B. Dünweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993). 10.1063/1.465445
63. I.-C. Yeh and G. Hummer, J. Phys. Chem. B 108, 15873 (2004). 10.1021/jp0477147
64. J. Kestin, M. Sokolov, and W. A. Wakeham, J. Phys. Chem. Ref. Data 7, 941 (1978). 10.1063/1.555581