On cluster embedding schemes based on orbital space partitioning

Journal of Chemical Physics

Volumn 106, Issue 14, 1997, Pages 6020-6030

  Gutdeutsch, Ulrich ^a   Birkenheuer, Uwe ^a   Krüger, Sven ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001181588     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.473265     Document Type: Article

References (66)

1. J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 6, 2166 (1972).
2. J. A. Appelbaum, G. A. Baraff, and D. R. Hamann, Phys. Rev. B 14, 588 (1976).
3. F. Maca and M. Scheffler, Comput. Phys. Commun. 51, 381 (1988).
4. J. E. Inglesfield, J. Phys. C 14, 3795 (1981).
5. G. A. Benesh and J. E. Inglesfield, J. Phys. C 17, 1595 (1984).
6. S. Crampin, J. B. A. N. van Hoof, M. Nekovee, and J. E. Inglesfield, J. Phys. Condens. Matter 3, 1475 (1992).
7. E. A. Colbourn, Surf. Sci. Rep. 15, 281 (1992).
8. K. M. Neyman and N. Rösch, Chem. Phys. 168, 267 (1992).
9. E. H. Teunissen, A. P. J. Jansen, A. B. van Santen, R. Orlando, and R. Dovesi, J. Chem. Phys. 101, 5865 (1994).
10. S. P. Greatbanks, P. Sherwood, and I. H. Hillier, J. Phys. Chem. 98, 8134 (1994).
11. R. Bonaccorsi, R. Cimiraglia, and J. Tomasi, J. Comput. Chem. 4, 567 (1983).
12. B. Wang and G. P. Ford, J. Am. Chem. Soc. 113, 4776 (1991).
13. T. Fox, N. Rösch, and R. J. Zauhar, J. Comput. Chem. 14, 253 (1993).
14. A. B. Kunz and D. L. Klein, Phys. Rev. B 17, 4614 (1978).
15. C. R. A. Callow, M. Dixon, and W. C. Mackrodt, Computer Simulation of Solids, Springer Lecture Notes in Physics Vol. 166 (Springer, Berlin, 1982).
16. A. B. Kunz, Rev. Solid State Sci. 5, 181 (1991).
17. A. R. Williams, P. J. Feibelman, and N. D. Lang, Phys. Rev. B 26, 5433 (1982).
18. P. J. Feibelman, Phys. Rev. Lett. 24, 2627 (1985).
19. P. J. Feibelman, Phys. Rev. B 35, 2626 (1987).
20. P. Krüger and J. Pollmann, Phys. Rev. B 38, 10578 (1988).
21. P. Krüger and J. Pollmann, Phys. Rev. B 47, 1898 (1993).
22. M. Scheffler, C. Droste, A. Fleszar, F. Máca, G. Wachutka, and G. Barzel, Physica B 172, 143 (1991).
23. G. Wachutka, A. Fleszar, F. Maca, and M. Scheffler, J. Phys. C 4, 2831 (1992).
24. A. J. Fisher, Theor. Chim. Acta 72, 319 (1987).
25. C. W. Bauschlicher and P. S. Bagus, Chem. Phys. Lett. 90, 355 (1982).
26. S. P. Walch, Surf. Sci. 143, 188 (1984).
27. P. S. Bagus, C. W. Bauschlicher, C. J. Nelin, B. C. Laskowski, and M. Seel, J. Chem. Phys. 81, 3594 (1984); 83, 914 (1985).
28. P. S. Bagus, C. W. Bauschlicher, C. J. Nelin, B. C. Laskowski, and M. Seel, J. Chem. Phys. 81, 3594 (1984); 83, 914 (1985).
29. G. Pacchioni, J. Koutecký, and H.-O. Beckmann, Surf. Sci. 144, 602 (1984).
30. L. G. M. Pettersson and T. Faxen, Theor. Chim. Acta 85, 345 (1993).
31. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
32. S. Huzinaga and A. A. Cantu, J. Chem. Phys. 55, 5543 (1971).
33. M. Kleiner and R. McWeeny, Chem. Phys. Lett. 19, 476 (1973).
34. J. L. Whitten and T. A. Pakkanen, Phys. Rev. B 21, 4357 (1980).
35. J. L. Whitten, Phys. Rev. B 24, 1810 (1981).
36. J. L. Whitten, Chem. Phys. 177, 387 (1993).
37. C. Pisani, Phys. Rev. B 17, 3143 (1978).
38. C. Pisani, R. Dovesi, and P. Carosso, Phys. Rev. B 20, 5345 (1979).
39. C. Pisani, R. Dovesi, and P. Ugliengo, Phys. Status Solidi (b) 116, 249 (1983).
40. C. Pisani, R. Nada, and L. Kantorovich, J. Chem. Phys. 92, 7448 (1990).
41. C. Pisani, F. Corà, R. Nada, and R. Orlando, Comput. Phys. Commun. 82, 139ff (1994).
42. C. Pisani and U. Birkenheuer, Comput. Phys. Commun. 96, 152 (1996).
43. W. Ravenek and F. M. M. Geurts, J. Chem. Phys. 84, 1613 (1986).
44. Y. Fukunishi and H. Nakatsuji, J. Chem. Phys. 97, 6535 (1992).
45. S. Kruger and N. Rösch, Chem. Phys. Lett. 216, 435 (1993).
46. S. Krüger, U. Birkenheuer, and N. Rösch, J. Electron Spectrosc. Relat. Phenom. 69, 31 (1994).
47. S. Krüger and N. Rösch, J. Phys. C 6, 8149 (1994).
48. B. Kirtman and C. de Melo, J. Chem. Phys. 75, 4592 (1981).
49. C. E. Dysktra and B. Kirtman, Annu. Rev. Phys. Chem. 41, 155 (1990).
50. K. A. Robins and B. Kirtman, J. Chem. Phys. 99, 6777 (1993).
51. C. Pisani, J., Mol. Catalyt. 82, 229 (1993).
52. S. Casassa and C. Pisani, Phys. Rev. B 51, 7805 (1995).
53. U. Birkenheuer, F. Cora, C. Pisani, I. Scorza, and G. Perego, Surf. Sci. (in press).
54. P. E. M. Siegbahn and U. Wahlgren, in Metal-Surface Reaction Energetics, edited by E. Shustorovich, (VCH, New York, 1991).
55. S. Priyadarshy, S. S. Skourtis, S. M. Risser, and D. N. Beratan, J. Chem. Phys. 104, 9473 (1996).
56. U. Gutdeutsch, U. Birkenheuer, and N. Rösch (unpublished).
57. N. W. Ashcroft and N. D. Mermin, Solid State Physics (Saunders, Philadelphia, 1988), Table 4.2.
58. B. I. Dunlap and N. Rösch, Adv. Quantum Chem. 21, 317 (1990).
59. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
60. N. Rösch, P. Knappe, P. Sandl, A. Görling, and B. I. Dunlap, in The Challenge of d and f Electrons. Theory and Computation, edited by D. R. Salahub and M. C. Zerner ACS Symposium Series Vol. 394 (ACS, Washington, DC, 1989).
61. C. Pisani and F. Cora, Comput. Phys. Commun. 82, 179 (1994).
62. F. Corà and C. Pisani, Model. Simul. Mater. Sci. Eng. 2, 965 (1994).
63. P. Fantucci, V. Bonaĉic-Koutecký, and J. Koutecký, Phys. Rev. B 34, 2777 (1986).
64. J. D. Head and S. J. Silva, J. Chem. Phys. 104, 3244 (1996).
65. W. H. Fink, A. M. Butkus, and J. P. Lopez, Int. J. Quantum Chem. Symp. 13, 331 (1979).
66. G. Pacchioni, K. M. Neyman, and N. Rösch, J. Electron. Spectros. Relat. Phenom. 69, 13 (1994).