On the performance of eleven DFT functionals in the description of the vibrational properties of aluminosilicates

International Journal of Quantum Chemistry

Volumn 110, Issue 2, 2010, Pages 406-415

  Demichelis, Raffaella ^a   Civalleri, Bartolomeu ^a   Ferrabone, Matteo ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

Author keywords

Aluminosilicates; Density functional theory; Hybrid functionals; Local basis set; Vibrational spectrum

Indexed keywords

AB INITIO; BASIS SETS; EQUILIBRIUM STRUCTURES; EXPERIMENTAL DATA; FORSTERITES; FUNCTIONALS; GAUSSIAN-TYPE BASIS SETS; HYBRID FUNCTIONALS; LOCAL BASIS SET; MEAN ABSOLUTE DIFFERENCES; OVER-ESTIMATION; REPRESENTATIVE SAMPLE; UNIT-CELL VOLUME; VIBRATIONAL FREQUENCIES; VIBRATIONAL PROPERTIES;

ALUMINOSILICATES; COMPUTATIONAL CHEMISTRY; OLIVINE; OXIDE MINERALS; PROBABILITY DENSITY FUNCTION; QUARTZ; SILICON COMPOUNDS; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

EID: 75749155075     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22301     Document Type: Conference Paper

References (66)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys Rev 1965, 140, 1133.
3. Kohn, W. Rev Mod Phys 1999, 71, 1253.
4. Perdew, J. P.; Schmidt, K. AIP Conf Proc 2001, 577, 1.
5. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Phys Rev B 2004, 69, 075102.
6. Perdew, J.; Ruzsinsky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Phys Rev Lett 2008, 100, 136406.
7. Wu, Z.; Cohen, R. Phys Rev B 2006, 73, 235116.
8. Zhao, Y.; Truhlar, D. G. J Chem Phys 2008,128,184109.
9. Corà, F.; Alfredsson, M.; Mallia, G.; Middlemiss, D. S.; Mackrodt, W. C.; Dovesi, R.; Orlando, R. Struct Bonding 2004, 113, 171.
10. Becke, A. D. J Chem Phys 1993, 98, 5648.
11. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
12. Stephens, P.; Devlin, F.; Chabalowski, C.; Frisch, M. J Phys Chem 1994, 98, 11623.
13. Adamo, C.; Barone, V. J Chem Phys 1999, 110, 6158.
14. Becke, A. D. J Chem Phys 1996, 104, 1040.
15. Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; ZicovichWilson, C. M.; Pascale, R.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL 2006 User's Manual; University of Torino, Torino, 2006.
16. Kresse, G.; Hafner, J. Phys Rev B 1993, 47, 558.
17. Kresse, G.; Hafner, J. Phys Rev B 1994, 49, 14251.
18. Kresse, G.; Furthmüller, J. Comput Mater Sci 1996, 6, 15.
19. Kresse, G.; Furthmüller, J. Phys Rev B 1996, 54, 11169.
20. http: / /www.quantum-espresso.org and http:/ / www.pwscf.org. org.
21. Bile, D. I.; Orlando, R.; Rignanese, G. M.; Íñiguez, J.; Ghosez, P. Phys Rev B 2008, 77, 165107.
22. Pascale, F.; Catti, M.; Damin, A.; Orlando, R.; Saunders, V. R.; Dovesi, R. J Phys Chem 2005, 109, 18522.
23. Demichelis, R.; Noel, Y.; Civalleri, B.; Roetti, C.; Ferrero, M.; Dovesi, R. J Phys Chem B 2007, 111, 9337.
24. Pascale, F.; Zicovich-Wilson, C. M.; Gejo, F. L.; Civalleri, B.; Orlando, R.; Dovesi, R. J Comp Chem 2004, 25, 888.
25. Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. J Phys Chem B 2005, 109, 6146.
26. Prencipe, M.; Pascale, F.; Zicovich-Wilson, C.; Saunders, V.; Orlando, R.; Dovesi, R. Phys Chem Min 2004, 31, 559.
27. Barone, V. Chem Phys Lett 1994, 226, 392.
28. Bauschlicher, C. W. Chem Phys Lett 1995, 246, 40.
29. Baker, J.; Andenzelm, J.; Muir, M.; Taylor, P. R. Chem Phys Lett 1995, 237, 53.
30. Tozer, D. J. J Chem Phys 1996, 104, 4166.
31. Neumann, R.; Handy, N. C. Chem Phys Lett 1996, 252, 19.
32. Dori, N.; Menon, M.; Kilian, L.; Sokolowsky, M.; Kronik, L.; Umbach, E. Phys Rev B 2006, 73, 195208.
33. Riley, K. E.; Merz, K. M. J Phys Chem A 2007, 111, 6044.
34. Civalleri, B.; Doll, K.; Zicovich-Wilson, C. M. J Phys Chem B 2007,111,26.
35. Slater, J. C. Phys Rev 1951, 81, 385.
36. Vosko, S. H.; WiIk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
37. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
39. Perdew, J.; Chevary, J.; Vosko, S.; Jackson, K.; Pederson, M.; Singh, D.; Fiolhais, C. Phys Rev B 1992, 46, 6671.
40. Becke, A. D. Phys Rev A 1988, 38, 3098.
41. Montanari, B.; Civalleri, B.; Zicovich-Wilson, C. M.; Dovesi, R. Int J Quantum Chem 2006, 106, 1703.
42. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C; Saunders, V. R.; Orlando, R.; Dovesi, R. J Comput Chem 2004, 25, 1873.
43. Noel, Y.; Catti, M.; D'Arco, P; Dovesi, R. Phys Chem Min 2006, 33, 383.
44. Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Mol Phys 2005, 103, 2549.
45. Doll, K. Comput Phys Comm 2001, 137, 74.
46. Doll, K.; Harrison, N.M.; Saunders, V. R. Int J Quantum Chem 2001, 82, 1.
47. Civalleri, B.; D'Arco, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Chem Phys Lett 2001, 348, 131.
48. Broyden, C. G. J Inst Math Appl 1970, 6, 76.
49. Fletcher, R. Comput J 1970, 13, 317.
50. Goldfarb, D. Math Comput 1970, 24, 23.
51. Shanno, D. F. Math Comput 1970, 24, 647.
52. Inorganic crystal structure database, release 2007. CD-ROM, Fachinformationszentrum Karlsruhe, Germany, and the U.S. Department of Commerce on the behalf of the United States.
53. Gervais, F.; Piriou, B. Phys Rev B 1975, 11, 3994.
54. Porto, S. P. S.; Krishnan, R. S. J Chem Phys 1967, 47, 1009.
55. Pavese, A.; Artioli, G.; Prencipe, M. Am Mineral 1995, 80, 457.
56. Kirfel, A.; Lippmann, T.; Blaha, P.; Schwarz, K.; Cox, D. F.; Rosso, K. M.; Gibbs, G. V. Phys Chem Min 2005, 32, 301.
57. Tucker, M. G.; Keen, D. A.; Dove, M. T. Mineral Mag 2001, 65, 489.
58. Ballirano, P.; Caminiti, R. J Appl Cryst 2001, 34, 757.
59. Hofmeister, A. M.; Chopelas, A. Phys Chem Min 1991, 17, 503.
60. Kolesov, B.; Geiger, C. A. Phys Chem Min 1998, 25, 142.
61. Hofmeister, A. M.; Fagan, T. J.; Campbell, K. M.; Shaal, R. B. Am Mineral 1996, 81, 418.
62. Chaplin, T.; Ross, G. P. N. Am Mineral 1998, 83, 841.
63. Suto, H.; Sogawa, H.; Tachibana, S.; Koike, C.; Karoji, H.; Tsuchiyama, A.; Chihara, H.; Mizutani, K.; Akedo, J.; Ogiso, K.; Fukui, T.; Ohara, S. Mon Not R Astron Soc 2006, 370, 1599.
64. Chopelas, A. Am Mineral 1991, 76, 1100.
65. Schubert, M.; Tiwald, T. E.; Herzinger, C. M. Phys Rev B 2000, 61, 8187.
66. Janesko, B. G.; Henderson, T. M.; Scuseria, G. Phys Chem Chem Phys 2009, 11, 443.