Energy benchmarks for methane-water systems from quantum Monte Carlo and second-order Møller-Plesset calculations

Journal of Chemical Physics

Volumn 143, Issue 10, 2015, Pages

  Gillan, M J ^a   Alfe D ^a   Manby, F R ^b  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BINS; DIMERS; GAS HYDRATES; METHANE; MOLECULAR DYNAMICS; MONOMERS; MONTE CARLO METHODS; NUMERICAL METHODS;

COHESIVE ENERGIES; COMPLETE BASIS SET LIMIT; COUPLED-CLUSTER CALCULATIONS; ENERGY BENCHMARKS; MANY-BODY TECHNIQUES; METHANE-WATER SYSTEM; MOLECULAR DYNAMICS SIMULATIONS; QUANTUM MONTE CARLO;

BINDING ENERGY;

EID: 84936883796     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4926444     Document Type: Article

References (86)

1. C. A. Koh, E. D. Sloan, A. K. Sum, and D. T. Wu, " Fundamentals and applications of gas hydrates," Annu. Rev. Chem. Biomol. Eng. 2, 237-257 (2011). 10.1146/annurev-chembioeng-061010-114152
2. A. K. Sum, D. T. Wu, and K. Yasuoka, MRS Bull. 36, 205 (2011). 10.1557/mrs.2011.33
3. C. A. Koh, A. K. Sum, and E. D. Sloan, J. Nat. Gas Sci. Eng. 8, 132 (2012). 10.1016/j.jngse.2012.01.005
4. K. A. Kvenvolden, Rev. Geophys. 31, 173, doi:10.1029/93RG00268 (1993). 10.1029/93RG00268
5. H. Docherty, A. Galindo, C. Vega, and E. Sanz, J. Chem. Phys. 125, 074510 (2006). 10.1063/1.2335450
6. J. L. Li, R. Car, C. Tang, and N. S. Wingreen, Proc. Natl. Acad. Sci. U. S. A. 104, 2626 (2007). 10.1073/pnas.0610945104
7. W. L. Jorgensen, J. Gao, and C. Ravimohan, J. Phys. Chem. 89, 3470 (1985). 10.1021/j100262a010
8. P. H. K. De Jong, J. E. Wilson, G. W. Neilson, and A. D. Buckingham, Mol. Phys. 91, 99 (1997). 10.1080/002689797171788
9. H. A. Scheraga, J. Biomol. Struct. Dyn. 16, 447 (1998). 10.1080/07391102.1998.10508260
10. S. F. Dec, K. E. Bowler, L. L. Stadterman, C. A. Koh, and D. Sloan, J. Am. Chem. Soc. 128, 414 (2006). 10.1021/ja055283f
11. B. J. Anderson, J. W. Tester, G. P. Borghi, and B. L. Trout, J. Am. Chem. Soc. 127, 17852 (2005). 10.1021/ja0554965
12. C. Moon, R. W. Hawtin, and P. M. Rodger, Faraday Discuss. 136, 367 (2007). 10.1039/b618194p
13. H. Jiang, K. D. Jordan, and C. E. Taylor, J. Phys. Chem. B 111, 6486 (2007). 10.1021/jp068505k
14. H. Jiang, E. M. Myshakin, K. D. Jordan, and R. P. Warzinski, J. Phys. Chem. B 112, 10207 (2008). 10.1021/jp802942v
15. R. W. Hawtin, D. Quigley, and P. M. Rodger, Phys. Chem. Chem. Phys. 10, 4853 (2008). 10.1039/b807455k
16. J. F. Zhang, Y. Yang, E. Nakagawa, M. Rivero, S. K. Choi, and P. M. Rodger, J. Phys. Chem. B 112, 10608 (2008). 10.1021/jp076904p
17. E. M. Myshakin, H. Jiang, R. P. Warzinski, and K. D. Jordan, J. Phys. Chem. A 113, 1913 (2009). 10.1021/jp807208z
18. M. R. Walsh, C. A. Koh, E. D. Sloan, A. K. Sum, and D. T. Wu, Science 326, 1095 (2009). 10.1126/science.1174010
19. L. C. Jacobson and V. Molinero, J. Phys. Chem. B 114, 7302 (2010). 10.1021/jp1013576
20. L. C. Jacobson, W. Hujo, and V. Molinero, J. Am. Chem. Soc. 132, 11806 (2010). 10.1021/ja1051445
21. S. Liang and P. G. Kusalik, Chem. Phys. Lett. 494, 123 (2010). 10.1016/j.cplett.2010.05.088
22. L. Jensen, K. Thomsen, N. von Solms, S. Wierzchowski, M. R. Walsh, C. A. Koh, E. D. Sloan, D. T. Wu, and A. K. Sum, J. Phys. Chem. B 114, 5775 (2010). 10.1021/jp911032q
23. M. R. Walsh, G. T. Beckham, C. A. Koh, E. D. Sloan, D. T. Wu, and A. K. Sum, J. Phys. Chem. C 115, 21241 (2011). 10.1021/jp206483q
24. S. Liang, D. Rozmanov, and P. G. Kusalik, Phys. Chem. Chem. Phys. 13, 19856 (2011). 10.1039/c1cp21810g
25. R. Sakamaki, A. K. Sum, T. Narumi, R. Ohmura, and K. Yasuoka, J. Chem. Phys. 134, 144702 (2011). 10.1063/1.3579480
26. G. J. Guo and P. M. Rodger, J. Phys. Chem. B 117, 6498 (2013). 10.1021/jp3117215
27. P. Pirzadeh and P. G. Kusalik, J. Am. Chem. Soc. 135, 7278 (2013). 10.1021/ja400521e
28. T. Ikeda and K. Terakura, J. Chem. Phys. 119, 6784 (2003). 10.1063/1.1606437
29. A. Lenz and L. Ojamae, J. Phys. Chem. A 115, 6169 (2011). 10.1021/jp111328v
30. M. Hiratsuka, R. Ohmura, A. K. Sum, and K. Yasuoka, J. Chem. Phys. 136, 044508 (2012). 10.1063/1.3677231
31. M. Hiratsuka, R. Ohmura, A. K. Sum, and K. Yasuoka, J. Chem. Phys. 137, 144306 (2012). 10.1063/1.4757914
32. L. Rossato, F. Rossetto, and P. L. Silvestrelli, J. Phys. Chem. B 116, 4552 (2012). 10.1021/jp300774z
33. Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput. 1, 415 (2005). 10.1021/ct049851d
34. B. M. Austin, D. Y. Zubarev, and W. A. Lester, Chem. Rev. 112, 263 (2012). 10.1021/cr2001564
35. W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.73.33
36. R. J. Needs, M. D. Towler, N. D. Drummond, and P. L. Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/2/023201
37. M. J. Deible, O. Tuguldur, and K. D. Jordan, J. Phys. Chem. B 118, 8257 (2014). 10.1021/jp501592h
38. S. J. Cox, M. D. Towler, D. Alfè, and A. Michaelides, J. Chem. Phys. 140, 174703 (2014). 10.1063/1.4871873
39. H. Popkie, H. Kistenmacher, and E. Clementi, J. Chem. Phys. 59, 1325 (1973). 10.1063/1.1680187
40. O. Matsuoka, E. Clementi, and M. Yoshimine, J. Chem. Phys. 64, 1351 (1976). 10.1063/1.432402
41. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
42. F. F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, J. Chem. Phys. 132, 134303 (2010). 10.1063/1.3373815
43. L. Goerigk and S. Grimme, Phys. Chem. Chem. Phys. 13, 6670 (2011). 10.1039/c0cp02984j
44. Z. T. Cao, J. W. Tester, and B. L. Trout, J. Chem. Phys. 115, 2550 (2001). 10.1063/1.1385369
45. Q. S. Du, P. J. Liu, and J. Deng, J. Chem. Theory Comput. 3, 1665 (2007). 10.1021/ct700026d
46. Y. Liu, J. J. Zhao, F. Y. Li, and Z. F. Chen, J. Comput. Chem. 34, 121 (2013). 10.1002/jcc.23112
47. A. Grüneis, M. Marsman, and G. Kresse, J. Chem. Phys. 133, 074107 (2010). 10.1063/1.3466765
48. L. Maschio, B. Civalleri, P. Ugliengo, and A. Gavezzotti, J. Phys. Chem. A 115, 11179 (2011). 10.1021/jp203132k
49. F. Goeltl, A. Grüneis, T. Bučko, and J. Hafner, J. Chem. Phys. 137, 114111 (2012). 10.1063/1.4750979
50. M. Del Ben, J. Hutter, and J. VandeVondele, J. Chem. Theory Comput. 8, 4177 (2012). 10.1021/ct300531w
51. M. Del Ben, M. Schoenherr, J. Hutter, and J. VandeVondele, J. Phys. Chem. Lett. 4, 3753 (2013). 10.1021/jz401931f
52. G. H. Booth, A. Grüneis, G. Kresse, and A. Alavi, Nature 493, 365 (2013). 10.1038/nature11770
53. I. G. Gurtubay and R. J. Needs, J. Chem. Phys. 127, 124306 (2007). 10.1063/1.2770711
54. J. Ma, D. Alfè, A. Michaelides, and E. Wang, J. Chem. Phys. 130, 154303 (2009). 10.1063/1.3111035
55. B. Santra et al., Phys. Rev. Lett. 107, 185701 (2011). 10.1103/PhysRevLett.107.185701
56. M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. 136, 244105 (2012). 10.1063/1.4730035
57. M. Dubecky, P. Jurečka, R. Derian, P. Hobza, M. Otyepka, and L. Mitas, J. Chem. Theory Comput. 9, 4287 (2013). 10.1021/ct4006739
58. A. Ambrosetti, D. Alfè, R. A. DiStasio, and A. Tkatchenko, J. Phys. Chem. Lett. 5, 849 (2014). 10.1021/jz402663k
59. A. Benali, L. Shulenburger, N. A. Romero, J. Kim, and O. A. von Lilienfeld, J. Chem. Theory Comput. 10, 3417 (2014). 10.1021/ct5003225
60. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler, J. Chem. Phys. 129, 194111 (2008). 10.1063/1.3012573
61. D. Alfè, A. P. Bartók, G. Csányi, and M. J. Gillan, J. Chem. Phys. 138, 221102 (2013). 10.1063/1.4810882
62. M. J. Gillan, D. Alfè, A. P. Bartók, and G. Csányi, J. Chem. Phys. 139, 244504 (2013). 10.1063/1.4852182
63. F. Wang, M. Deible, and K. D. Jordan, J. Phys. Chem. A 117, 7606 (2013). 10.1021/jp404541c
64. D. Alfè, A. P. Bartók, G. Csányi, and M. J. Gillan, J. Chem. Phys. 141, 014104 (2014). 10.1063/1.4885440
65. M. A. Morales, J. R. Gergely, J. McMinis, J. M. McMahon, J. Kim, and D. M. Ceperley, J. Chem. Theory Comput. 10, 2355 (2014). 10.1021/ct500129p
66. P. J. Bygrave, N. L. Allan, and F. R. Manby, J. Chem. Phys. 137, 164102 (2012). 10.1063/1.4759079
67. 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
68. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López-Ríos, Casino 2.12 User Manual, 2013.
69. L. Mitaš, E. L. Shirley, and D. M. Ceperley, J. Chem. Phys. 95, 3467 (1991). 10.1063/1.460849
70. J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005). 10.1063/1.1829049
71. J. R. Trail and R. J. Needs, J. Chem. Phys. 122, 174109 (2005). 10.1063/1.1888569
72. P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
73. D. Alfè and M. J. Gillan, Phys. Rev. B 70, 161101 (2004). 10.1103/PhysRevB.70.161101
74. H.-J. Werner et al., molpro, version 2012.1, a package of ab initio programs, 2012, see http://www.molpro.net.
75. H. J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schutz, Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2, 242 (2012). 10.1002/wcms.82
76. W. Klopper, F. R. Manby, S. Ten-No, and E. F. Valeev, Int. Rev. Phys. Chem. 25, 427 (2006). 10.1080/01442350600799921
77. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
78. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
79. R. Polly, H. J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004). 10.1080/0026897042000274801
80. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
81. R. J. Wheatley and S. L. Price, Mol. Phys. 69, 507 (1990). 10.1080/00268979000100371
82. A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
83. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
84. J. L. F. Abascal, E. Sanz, R. G. Fernández, and C. Vega, J. Chem. Phys. 122, 234511 (2005). 10.1063/1.1931662
85. J. S. Tse, M. L. Klein, and I. R. McDonald, J. Chem. Phys. 81, 6146 (1984). 10.1063/1.447569
86. M. J. Gillan, J. Chem. Phys. 141, 224106 (2014). 10.1063/1.4903240