Room temperature compressibility and diffusivity of liquid water from first principles

Journal of Chemical Physics

Volumn 139, Issue 19, 2013, Pages

  Corsetti, Fabiano ^a   Artacho, Emilio ^a,b,c,d   Soler, José M ^e   Alexandre, S S ^f   Fernandez Serra M V ^g  

^a CIC NANOGUNE   (Spain)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c BASQUE FOUNDATION FOR SCIENCE   (Spain)

^d DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^e UNIVERSIDAD AUTÓNOMA DE MADRID   (Spain)

^f FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

^g STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; ANOMALOUS REGIONS; DENSITY DEPENDENCE; DENSITY FUNCTIONALS; HIGH-DENSITY STRUCTURES; ISOTHERMAL COMPRESSIBILITY; ROOM TEMPERATURE; SELF-DIFFUSION COEFFICIENTS;

DIFFUSION; LIQUIDS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

COMPRESSIBILITY OF LIQUIDS;

EID: 84903362155     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4832141     Document Type: Article

References (66)

1. B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
2. D. Paschek, J. Chem. Phys. 120, 6674 (2004). 10.1063/1.1652015
3. J. L. F. Abascal and C. Vega, J. Chem. Phys. 123, 234505 (2005). 10.1063/1.2121687
4. H. L. Pi, J. L. Aragones, C. Vega, E. G. Noya, J. L. F. Abascal, M. A. Gonzalez, and C. McBride, Mol. Phys. 107, 365 (2009). 10.1080/00268970902784926
5. F. Sciortino, P. H. Poole, U. Essmann, and H. E. Stanley, Phys. Rev. E 55, 727 (1997). 10.1103/PhysRevE.55.727
6. E. B. Moore and V. Molinero, Nature (London) 479, 506 (2011). 10.1038/nature10586
7. D. T. Limmer and D. Chandler, J. Chem. Phys. 137, 044509 (2012). 10.1063/1.4737907
8. F. Mallamace, C. Corsaro, and H. E. Stanley, Proc. Natl. Acad. Sci. U.S.A. 110, 4899 (2013). 10.1073/pnas.1221805110
9. C. Huang, K. T. Wikfeldt, T. Tokushima, D. Nordlund, Y. Harada, U. Bergmann, M. Niebuhr, T. M. Weiss, Y. Horikawa, M. Leetmaa, M. P. Ljungberg, O. Takahashi, A. Lenz, L. Ojamäe, A. P. Lyubartsev, S. Shin, L. G. M. Pettersson, and A. Nilsson, Proc. Natl. Acad. Sci. U.S.A. 106, 15214 (2009). 10.1073/pnas.0904743106
10. P. Kumar and H. E. Stanley, J. Phys. Chem. B 115, 14269 (2011). 10.1021/jp2051867
11. F. Sciortino, I. Saika-Voivod, and P. H. Poole, Phys. Chem. Chem. Phys. 13, 19759 (2011). 10.1039/c1cp22316j
12. J. L. F. Abascal and C. Vega, J. Chem. Phys. 134, 186101 (2011). 10.1063/1.3585676
13. D. Paschek, Phys. Rev. Lett. 94, 217802 (2005). 10.1103/PhysRevLett.94. 217802
14. D. Corradini, M. Rovere, and P. Gallo, J. Chem. Phys. 132, 134508 (2010). 10.1063/1.3376776
15. J. L. F. Abascal and C. Vega, J. Chem. Phys. 133, 234502 (2010). 10.1063/1.3506860
16. 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
17. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, and G. Galli, J. Chem. Phys. 120, 300 (2004). 10.1063/1.1630560
18. M.-V. Fernández-Serra and E. Artacho, J. Chem. Phys. 121, 11136 (2004). 10.1063/1.1813431
19. 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
20. P. H.-L. Sit and N. Marzari, J. Chem. Phys. 122, 204510 (2005). 10.1063/1.1908913
21. 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
22. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.92.246401
23. J. Klimes, D. R. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010). 10.1088/0953-8984/22/2/022201
24. K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. B 82, 081101 (R) (2010). 10.1103/PhysRevB.82.081101
25. O. A. Vydrov and T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010). 10.1063/1.3521275
26. 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
27. A. Møgelhøj, A. K. Kelkkanen, K. T. Wikfeldt, J. Schiøtz, J. J. Mortensen, L. G. M. Pettersson, B. I. Lundqvist, K. W. Jacobsen, A. Nilsson, and J. K. Nørskov, J. Phys. Chem. B 115, 14149 (2011). 10.1021/jp2040345
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. C. Zhang, J. Wu, G. Galli, and F. Gygi, J. Chem. Theory Comput. 7, 3054 (2011). 10.1021/ct200329e
30. K. T. Wikfeldt, A. Nilsson, and L. G. M. Pettersson, Phys. Chem. Chem. Phys. 13, 19918 (2011). 10.1039/c1cp22076d
31. E. D. Murray and G. Galli, Phys. Rev. Lett. 108, 105502 (2012). 10.1103/PhysRevLett.108.105502
32. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
33. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
34. J. Junquera, O. Paz, D. Sánchez-Portal, and E. Artacho, Phys. Rev. B 64, 235111 (2001). 10.1103/PhysRevB.64.235111
35. E. Anglada, J. M. Soler, J. Junquera, and E. Artacho, Phys. Rev. B 66, 205101 (2002). 10.1103/PhysRevB.66.205101
36. F. Corsetti, M.-V. Fernández-Serra, J. M. Soler, and E. Artacho, J. Phys.: Condens. Matter 25, 435504 (2013). 10.1088/0953-8984/25/43/435504
37. 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
38. H. J. C. Berendsen, D. van der Spoel, and R. van Drunen, Comput. Phys. Commun. 91, 43 (1995). 10.1016/0010-4655(95)00042-E
39. T. D. Kühne, M. Krack, and M. Parrinello, J. Chem. Theory Comput. 5, 235 (2009). 10.1021/ct800417q
40. X. Gonze, Comput. Phys. Commun. 180, 2582 (2009). 10.1016/j.cpc.2009.07. 007
41. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982). 10.1103/PhysRevLett.48.1425
42. R. D. Meade and D. Vanderbilt, Mater. Res. Soc. Symp. Proc. 141, 451 (1989). 10.1557/PROC-141-451
43. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998). 10.1103/PhysRevLett.80.890
44. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
45. É. D. Murray, K. Lee, and D. C. Langreth, J. Chem. Theory Comput. 5, 2754 (2009). 10.1021/ct900365q
46. G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009). 10.1103/PhysRevLett.103.096102
47. R. Sabatini, T. Gorni, and S. de Gironcoli, Phys. Rev. B 87, 041108 (R) (2013). 10.1103/PhysRevB.87.041108
48. J. Wu and F. Gygi, J. Chem. Phys. 136, 224107 (2012). 10.1063/1.4727850
49. W. Wagner and A. Pruß, J. Phys. Chem. Ref. Data 31, 387 (2002). 10.1063/1.1461829
50. M. W. Mahoney and W. L. Jorgensen, J. Chem. Phys. 112, 8910 (2000). 10.1063/1.481505
51. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987). 10.1021/j100308a038
52. L. B. Skinner, C. Huang, D. Schlesinger, L. G. M. Pettersson, A. Nilsson, and C. J. Benmore, J. Chem. Phys. 138, 074506 (2013). 10.1063/1.4790861
53. A. K. Soper and M. A. Ricci, Phys. Rev. Lett. 84, 2881 (2000). 10.1103/PhysRevLett.84.2881
54. K. Krynicki, C. D. Green, and D. W. Sawyer, Faraday Discuss. Chem. Soc. 66, 199 (1978). 10.1039/dc9786600199
55. R. Mills, J. Phys. Chem. 77, 685 (1973). 10.1021/j100624a025
56. A. Scala, F. W. Starr, E. La Nave, F. Sciortino, and H. E. Stanley, Nature (London) 406, 166 (2000). 10.1038/35018034
57. J. R. Errington and P. G. Debenedetti, Nature (London) 409, 318 (2001). 10.1038/35053024
58. P. A. Netz, F. Starr, M. C. Barbosa, and H. E. Stanley, J. Mol. Liq. 101, 159 (2002). 10.1016/S0167-7322(02)00090-9
59. B. Dünweg and K. Kremer, J. Chem. Phys. 99, 6983 (1993). 10.1063/1.465445
60. D. J. Wilbur, T. DeFries, and J. Jonas, J. Chem. Phys. 65, 1783 (1976). 10.1063/1.433324
61. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
62. M. V. Fernández-Serra and E. Artacho, Phys. Rev. Lett. 96, 016404 (2006). 10.1103/PhysRevLett.96.016404
63. R. Kumar, J. R. Schmidt, and J. L. Skinner, J. Chem. Phys. 126, 204107 (2007). 10.1063/1.2742385
64. M. Sharma, R. Resta, and R. Car, Phys. Rev. Lett. 95, 187401 (2005). 10.1103/PhysRevLett.95.187401
65. F. H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974). 10.1063/1.1681229
66. S. Kaya, D. Schlesinger, S. Yamamoto, J. T. Newberg, H. Bluhm, H. Ogasawara, T. Kendelewicz, G. E. Brown Jr., L. G. M. Pettersson, and A. Nilsson, Sci. Rep. 3, 1074 (2013). 10.1038/srep01074