The embedded many-body expansion for energetics of molecular crystals

Journal of Chemical Physics

Volumn 137, Issue 16, 2012, Pages

  Bygrave, P J ^a   Allan, N L ^a   Manby, F R ^a  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTERS; COUPLED-CLUSTER SINGLES; CURRENT SCHEMES; HEXAGONAL STRUCTURES; HYDROGEN FLUORIDE; ICE POLYMORPHS; MANY-BODY EXPANSION; MOLLER-PLESSET; NON-ADDITIVE; SECOND ORDERS;

CARBON DIOXIDE; MOLECULAR CRYSTALS; MONOMERS; NUMERICAL METHODS; PERIODIC STRUCTURES;

DIMERS;

EID: 84868362540     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4759079     Document Type: Article

References (76)

1. S. M. Woodley and R. Catlow, Nature Mater. 7, 937 (2008). 10.1038/nmat2321
2. S. L. Price, Acc. Chem. Res. 42, 117 (2009). 10.1021/ar800147t
3. D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti, and I. K. Zhitkov, Acta Crystallogr., Sect. B: Struct. Sci. 67, 535 (2011). 10.1107/S0108768111042868
4. K. Hongo, M. A. Watson, R. S. Sánchez-Carrera, T. Iitaka, and A. Aspuru-Guzik, J. Phys. Chem. Lett. 1, 1789 (2010). 10.1021/jz100418p
5. J. Kendrick, F. J. J. Leusen, M. A. Neumann, and J. van de Streek, Chem.-Eur. J. 17, 10736 (2011). 10.1002/chem.201100689
6. R. J. Needs, M. D. Towler, N. D. Drummond, and P. López Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/ 2/023201
7. S. J. Binnie, S. J. Nolan, N. D. Drummond, D. Alfè, N. L. Allan, F. R. Manby, and M. J. Gillan, Phys. Rev. B 82, 165431 (2010). 10.1103/PhysRevB.82.165431
8. M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. 136, 244105 (2012). 10.1063/1.4730035
9. Z. Raza, D. Alfè, C. G. Salzmann, J. Klimeš, A. Michaelides, and B. Slater, Phys. Chem. Chem. Phys. 13, 19788 (2011). 10.1039/c1cp22506e
10. G. H. Booth, A. J. W. Thom, and A. Alavi, J. Chem. Phys. 131, 054106 (2009). 10.1063/1.3193710
11. D. Cleland, G. H. Booth, and A. Alavi, J. Chem. Phys. 4, 041103 (2010). 10.1063/1.3302277
12. A. Grüneis, G. H. Booth, M. Marsman, J. Spencer, A. Alavi, and G. Kresse, J. Chem. Theory Comput. 7, 2780 (2011). 10.1021/ct200263g
13. J. J. Shepherd, G. H. Booth, and A. Alavi, J. Chem. Phys. 136, 244101 (2012). 10.1063/1.4720076
14. H. Stoll, Chem. Phys. Lett. 191, 548 (1992). 10.1016/0009-2614(92)85587-Z
15. H. Stoll, Phys. Rev. B 46, 6700 (1992). 10.1103/PhysRevB.46.6700
16. H. Stoll, J. Chem. Phys. 97, 8449 (1992). 10.1063/1.463415
17. K. Doll, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 52, 4842 (1995). 10.1103/PhysRevB.52.4842
18. A. Shukla, M. Dolg, H. Stoll, and P. Fulde, Chem. Phys. Lett. 262, 213 (1996). 10.1016/0009-2614(96)01067-6
19. M. Albrecht, B. Paulus, and H. Stoll, Phys. Rev. B 56, 7339 (1997). 10.1103/PhysRevB.56.7339
20. B. Paulus, Phys. Rep. 428, 1 (2006). 10.1016/j.physrep.2006.01.003
21. B. Paulus and H. Stoll, in Accurate Condensed-Phase Quantum Chemistry, edited by, F. R. Manby, (CRC, Boca Raton, 2011), Chap. III, pp. 57-84.
22. F. R. Manby, D. Alfè, and M. J. Gillan, Phys. Chem. Chem. Phys. 8, 5178 (2006). 10.1039/b613676a
23. S. J. Nolan, M. J. Gillan, D. Alfè, N. L. Allan, and F. R. Manby, Phys. Rev. B 80, 165109 (2009). 10.1103/PhysRevB.80.165109
24. P. Y. Ayala, K. N. Kudin, and G. E. Scuseria, J. Chem. Phys. 115, 9698 (2001). 10.1063/1.1414369
25. L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B 76, 075101 (2007). 10.1103/PhysRevB.76.075101
26. C. Pisani, M. Schutz, S. Casassa, D. Usvyat, L. Maschio, M. Lorenz, and A. Erba, Phys. Chem. Chem. Phys. 14, 7615 (2012). 10.1039/c2cp23927b
27. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL09 users manual, University of Torino, Torino, 2009.
28. D. Usvyat, L. Maschio, F. R. Manby, S. Casassa, M. Schütz, and C. Pisani, Phys. Rev. B 76, 075102 (2007). 10.1103/PhysRevB.76.075102
29. L. Maschio, D. Usvyat, and B. Civalleri, Cryst. Eng. Comm. 12, 2429 (2010). 10.1039/c002580a
30. L. Maschio, D. Usvyat, M. Schütz, and B. Civalleri, J. Chem. Phys. 132, 134706 (2010). 10.1063/1.3372800
31. M. Marsman, A. Grüneis, J. Paier, and G. Kresse, J. Chem. Phys. 130, 184103 (2009). 10.1063/1.3126249
32. D. P. O'Neill, N. L. Allan, and F. R. Manby, in Accurate Condensed Phase Quantum Chemistry, edited by, F. R. Manby, (Taylor and Francis, 2011), pp. 163-194.
33. G. J. O. Beran and K. Nanda, J. Phys. Chem. Lett. 1, 3480 (2010). 10.1021/jz101383z
34. A. Hermann and P. Schwerdtfeger, Phys. Rev. Lett. 101, 183005 (2008). 10.1103/PhysRevLett.101.183005
35. O. Bludsk, M. Rubeš, and P. Soldán, Phys. Rev. B 77, 092103 (2008). 10.1103/PhysRevB.77.092103
36. C. R. Taylor, P. J. Bygrave, J. N. Hart, N. L. Allan, and F. R. Manby, Phys. Chem. Chem. Phys. 14, 7739 (2012). 10.1039/c2cp24090d
37. S. Hirata, M. Valiev, M. Dupuis, S. S. Xantheas, S. Sugiki, and H. Sekino, Mol. Phys. 103, 2255 (2005). 10.1080/00268970500083788
38. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 1342 (2007). 10.1021/ct700057x
39. E. E. Dahlke and D. G. Truhlar, J. Chem. Theory Comput. 3, 46 (2007). 10.1021/ct600253j
40. S. Hirata, J. Chem. Phys. 129, 204104 (2008). 10.1063/1.3021077
41. H. R. Leverentz and D. G. Truhlar, J. Chem. Theory Comput. 5, 1573 (2009). 10.1021/ct900095d
42. T. Fujita, T. Nakano, and S. Tanaka, Chem. Phys. Lett. 506, 112 (2011). 10.1016/j.cplett.2011.02.055
43. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, MOLPRO, version 2010.1, a package of ab initio programs, 2010, see http://www.molpro.net.
44. H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, WIREs Comput. Mol. Sci. 2, 242 (2012). 10.1002/wcms.82
45. F. R. Manby, M. Stella, J. D. Goodpaster, and T. F. Miller III, J. Chem. Theory Comput. 8, 2564 (2012). 10.1021/ct300544e
46. F. Weigend, Phys. Chem. Chem. Phys. 4, 4285 (2002). 10.1039/b204199p
47. D. Woon and T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
48. P. P. Ewald, Ann. Phys. 369, 253 (1921). 10.1002/andp.19213690304
49. D. Frenkel and B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic, 2002).
50. P. Söderhjelm, G. Karlström, and U. Ryde, J. Chem. Phys. 124, 244101 (2006). 10.1063/1.2206182
51. R. Wheatley and S. Price, Mol. Phys. 69, 507 (1990). 10.1080/ 00268979000100371
52. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994). 10.1021/cr00031a008
53. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
54. O. Sode, M. Keçeli, S. Hirata, and K. Yagi, Int. J. Quantum Chem. 109, 1928 (2009). 10.1002/qua.22022
55. W. Keesom and J. Köhler, Physica 1, 655 (1934). 10.1016/S0031- 8914(34)80253-4
56. A. E. Curzon, Physica 59, 733 (1972). 10.1016/0031-8914(72)90101-2
57. A. Simon and K. Peters, Acta Crystallogr., Sect. B: Struct. Sci. 36, 2750 (1980). 10.1107/S0567740880009879
58. A. Heelmann, G. Jansen, and M. Schütz, J. Chem. Phys. 122, 014103 (2005). 10.1063/1.1824898
59. R. Polly, H.-J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. 102, 2311 (2004). 10.1080/0026897042000274801
60. H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 188, 8149 (2003). 10.1063/1.1564816
61. A. J. May and F. R. Manby, J. Chem. Phys. 121, 4479 (2004). 10.1063/1.1780891
62. H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 126, 164102 (2007). 10.1063/1.2712434
63. T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007). 10.1063/1.2817618
64. H.-J. Werner, G. Knizia, and F. R. Manby, Mol. Phys. 109, 407417 (2011). 10.1080/00268976.2010.526641
65. E. F. Valeev, Chem. Phys. Lett. 395, 190 (2004). 10.1016/j.cplett.2004. 07.061
66. A. Otero-de-la-Roza and E. R. Johnson, J. Chem. Phys. 137, 054103 (2012). 10.1063/1.4738961
67. C. G. Broyden, J. Appl. Math. 6, 76 (1970). 10.1093/imamat/6.1.76
68. R. Fletcher, Comput. J. 13, 317 (1970). 10.1093/comjnl/13.3.317
69. D. Goldfarb, Math. Comput. 24, 23 (1970). 10.1090/S0025-5718-1970- 0258249-6
70. D. F. Shanno, Math. Comput. 24, 647 (1970). 10.1090/S0025-5718-1970- 0274029-X
71. M. Atoji and W. L. Lipscomb, Acta Crystallogr. 7, 173 (1954). 10.1107/S0365110X54000497
72. O. Sode and S. Hirata, J. Phys. Chem. A 14, 7765 (2010). 10.1021/jp102721j
73. I. Panas, Int. J. Quantum Chem. 46, 109 (1993). 10.1002/qua.560460111
74. C. M. B. Line and R. W. Whitworth, J. Chem. Phys. F, 10008 (1996). 10.1063/1.471745
75. S. Wen, K. Nanda, Y. Huang, and G. J. O. Beran, Phys. Chem. Chem. Phys. 14, 7578 (2012). 10.1039/c2cp23949c
76. K. Senthilkumar, J. I. Mujika, K. E. Ranaghan, F. R. Manby, A. J. Mulholland, and J. N. Harvey, J. R. Soc., Interface 5, 207 (2008). 10.1098/rsif.2008.0243.focus