Cluster-embedding method to simulate large cluster and surface problems

European Physical Journal D

Volumn 8, Issue 3, 2001, Pages 257-260

  Jacob, T ^a   Fricke, B ^a   Anton, J ^a   Varga, S ^a   Bastug T ^a   Fritzsche, S ^a   Sepp, W D ^a  

^a UNIVERSITY OF KASSEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY;

CLUSTER CALCULATIONS; DENSITY-FUNCTIONAL METHODS; EMBEDDING METHOD; LARGE CLUSTERS; MOLECULAR CALCULATIONS; SURFACE PROBLEMS;

EMBEDDINGS;

EID: 0034258326     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1007/s100530170105     Document Type: Article

References (23)

1. D. Post, E.J. Baerends, J. Chem. Phys. 78, 5663 (1983).
2. L.G.M. Petterson, T. Faxen, Theor. Chim. Acta 85, 345 (1993).
3. J.L. Whitten, T.A. Pakkanen, Phys. Rev. B 21, 4357 (1980).
4. H.A. Duarte, D.R. Salahub, J. Chem. Phys. 108, 743 (1998).
5. S.F. Boys, J.M. Foster, Rev. Mod. Phys. 32, 300 (1960).
6. J.P. Perdew, R.G. Parr, M. Levy, J.L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
7. B. Song, H. Nakamatsu, R. Sekine, T. Mukoyama, K. Taniguchi, J. Phys. Cond. Matt. 10, 9443 (1998).
8. Y. Fukunishi, H. Nakatsuji, J. Chem. Phys. 97, 6536 (1992).
9. T.B. Grimley, C. Pisani, J. Phys. C 7, 2831 (1974).
10. D. Geschke, S. Fritzsche, W.-D. Sepp, B. Fricke, S. Varga, J. Anton, Phys. Rev. B 62, 15439 (2000).
11. D. Geschke, Ph.D. thesis.
12. T. Baştuǧ, D. Heinemann, W.-D. Sepp, D. Kolb, B. Fricke, Chem. Phys. Lett. 55, 119 (1993).
13. T. Baştuǧ, P. Kürpick, J. Meyer, W.-D. Sepp, B. Fricke, A. Rosén, Phys. Rev. B 55, 5015 (1997).
14. B. Fricke, W.-D. Sepp, T. Baştuǧ, S. Varga, K. Schulze, J. Anton, V. Pershina, Adv. Quant. Chem. 29, 109 (1997).
15. S. Varga, B. Fricke, H. Nakamatsu, T. Mukoyama, J. Anton, D. Geschke, A. Heitmann, T. Baştuǧ. J. Chem. Phys. 112, 3499 (2000).
16. S.H. Vosko, L. Wilk, M. Nussair, Can. J. Phys. 58, 1200 (1994).
17. J.P. Perdew, Wang Yue, Phys. Rev. B 33, 8800 (1986).
18. A.D. Becke, Phys. Rev. A 38, 3098 (1988).
19. E. Engel, S.H. Vosko, Phys. Rev. B 47, 13164 (1993).
20. W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965).
21. R. Stumpf, M. Scheffler, Phys. Rev. B 53, 4958 (1996).
22. P.J. Feibelman, Phys. Rev. Lett. 65, 729 (1990).
23. U. Kürpick, private communications.