Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si4 as a test case

Physical Chemistry Chemical Physics

Volumn 5, Issue 10, 2003, Pages 1992-1995

  Maroulis, George ^a,b   Pouchan, Claude ^a  

^a UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^b UNIVERSITY OF PATRAS   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CORRELATION ANALYSIS; DIPOLE; ELECTRICITY; MATHEMATICAL ANALYSIS; POLARIZATION; THEORY;

EID: 0038629290     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b301441j     Document Type: Article

References (46)

1. The Optical Properties of Materials (MRS Symp. Proceed. Vol. 579), ed. J. R. Chelikowsky, S. G. Louie, G. Martinez and E. L. Shirley, Materials Research Society, Warrendale PA, 2000, and references therein.
2. Cluster and Nanostructure Interfaces, eds. P. Jena, S. N. Khanna and B. K. Rao, World Scientific, Singapore, 2000, and references therein.
3. R. Schäfer, J. Woenckhaus, J. A. Becker and F. Hensel, Z. Naturforsch. A, 1994, 50, 445.
4. J. Woenckhaus, R. Schäfer and J. A. Becker, Surf. Rev. Lett., 1996, 3, 371.
5. J. A. Becker, Angew. Chem. Int. Ed. Engl., 1997, 36, 1390, and references therein.
6. S. Vijayalakshmi, M. A. George and H. Grebel, Appl. Phys. Lett., 1997, 70, 708.
7. E. C. Honea, A. Ogura, D. R. Peale, C. Félix, C. A. Murray, K. Raghavachari, W. O. Sprenger, M. F. Jarrold and W. L. Brown, J. Chem. Phys., 1999, 110, 12 161.
8. T. T. Rantala, M. I. Stockman, D. A. Jelski and T. F. George, J. Chem. Phys., 1990, 93, 7427.
9. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás and S. G. Louie, Phys. Rev. Lett., 1996, 77, 247; A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás and S. G. Louie, Phys. Rev. Lett., 1996, 77, 5442, erratum.
10. A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás and S. G. Louie, Phys. Rev. Lett., 1996, 77, 247; A. Rubio, J. A. Alonso, X. Blase, L. C. Balbás and S. G. Louie, Phys. Rev. Lett., 1996, 77, 5442, erratum.
11. I. Vasiliev, S. Öǧüt and J. R. Chelikowsky, Phys. Rev. Lett., 1997, 78, 4805.
12. K. Jackson, M. Pederson, C. Z. Wang and K. M. Ho, Phys. Rev. A, 1999, 59, 3685.
13. K. Jackson, M. Pederson, D. Porezag, Z. Hajnal and T. Frauenheim, Phys. Rev. B, 1997, 55, 2549.
14. M. Tomonari, N. Ookubo, T. Takada and H. Hirayama, Chem. Phys. Lett., 1997, 272, 199.
15. A. Sieck, D. Porezag, T. Frauenheim, M. Pederson and K. Jackson, Phys. Rev. A, 1997, 56, 4890.
16. J. R. Chelikowsky, Y. Saad, S. Öǧüt, I. Vasiliev and A. Stathopoulos, Phys. Status Solidi B, 2000, 217, 173.
17. J. R. Chelikowsky, J. Phys. D, 2000, 33, R33, and references therein.
18. K. Deng, J. Yang and C. T. Chan, Phys. Rev. A, 2000, 61, 25 201.
19. K. Jackson, Phys. Status Solidi B, 2000, 217, 293.
20. B. K. Panda, S. Mukherjee and S. N. Behera, Phys. Rev. B, 2001, 63, 45 404.
21. F. Torrens, Physica E, 2002, 13, 67.
22. B. Jansik, B. Schimmelpfennig, P. Norman, Y. Mochizuki, Y. Luo and H. Ågren, J. Phys. Chem. A, 2002, 106, 395.
23. J. Stiehler and J. Hinze, J. Phys. B, 1995, 28, 4055.
24. A. D. Buckingham, Adv. Chem. Phys., 1967, 12, 107.
25. H. D. Cohen and C. C. J. Roothaan, J. Chem. Phys., 1965, 43, S34.
26. G. Maroulis, J. Chem. Phys., 1998, 108, 5432.
27. G. Maroulis and C. Pouchan, Phys. Rev. A, 1998, 57, 2440.
28. J. Paldus and J. Cizek, Adv. Quantum Chem., 1975, 9, 105.
29. R. J. Bartlett, Annu. Rev. Phys. Chem., 1981, 32, 359.
30. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, McMillan, New York, 1982.
31. S. Wilson, Electron Correlation in Molecules, Clarendon, Oxford, 1984.
32. M. Urban, I. Cernusak, V. Kelloe and J. Noga, J. Methods Comput. Chem., 1987, 1, 117.
33. J. Paldus and X. Li, Adv. Chem. Phys., 1999, 110, 1.
34. T. Helgaker, P. Jørgensen and J. Olsen, Molecular Electronic-Structure Theory, Wiley, Chichester, 2000.
35. G. Maroulis and A. J. Thakkar, J. Chem. Phys., 1988, 88, 7623.
36. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
37. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
38. G. Maroulis and D. Xenides, J. Phys. Chem. A, 1999, 103, 4590.
39. G. Maroulis, J. Phys. Chem. A, 2000, 104, 4772.
40. J. S. Binkley, J. A. Pople and W. J. Hehre, J. Am. Chem. Soc., 1980, 102, 939.
41. G. Maroulis, D. Xenides, U. Hohm and A. Loose, J. Chem. Phys., 2001, 115, 7957.
42. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, ed. H. F. Schaeffer, Plenum, New York, 1977, vol 3, p. 1.
43. All basis sets are available as e-files from the authors.
44. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh, PA, 1988.
45. C. M. Rohlfing and K. Raghavachari, J. Chem. Phys., 1992, 96, 2114.
46. G. Maroulis and C. Pouchan, J. Phys. B in press.