Embedding procedure for ab initio correlation calculations in group II metals

Journal of Chemical Physics

Volumn 126, Issue 13, 2007, Pages

  Voloshina, Elena ^a   Gaston, Nicola ^a   Paulus, Beate ^a  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; MEAN FIELD THEORY; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

CORRELATION ENERGY; MEAN FIELD PARTS; METALLIC ORBITALS; NONADDITIVE CONTRIBUTIONS;

METAL ANALYSIS;

EID: 34147160577     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2715555     Document Type: Article

References (27)

1. B. Paulus, Phys. Rep. 421, 1 (2006).
2. J. M. Foster and S. F. Boys, Rev. Mod. Phys. 32, 296 (1960).
3. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
4. M. Brack, Rev. Mod. Phys. 65, 677 (1993).
5. B. Paulus and A. Mitin, in Lecture Series on Computer and Computational Sciences, Vol. 7B, edited by, T. Simos, and, G. Maroulis, (Koninklijke Brill NV, Leider, 2006).
6. B. Paulus and K. Rosciszewski, Chem. Phys. Lett. 394, 96 (2004).
7. B. Paulus, K. Rosciszewski, N. Gaston, P. Schwerdtfeger, and H. Stoll, Phys. Rev. B 70, 165106 (2004).
8. N. Gaston, B. Paulus, K. Rosciszewski, P. Schwerdtfeger, and H. Stoll, Phys. Rev. B 74, 094102 (2006).
9. H. Stoll, Phys. Rev. B 46, 6700 (1992).
10. P. Fuentealba, L. v. Szentpaly, H. Preuss, and H. Stoll, J. Phys. B 18, 1287 (1985).
11. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
12. G. Igel-Mann, Ph.D. thesis, University of Stuttgart, 1987.
13. F. Schautz, H.-J. Flad, and M. Dolg, Theor. Chem. Acc. 99, 231 (1998).
14. W. Kuechle, M. Dolg, H. Stoll, and H. Preuss, Mol. Phys. 74, 1245 (1991).
15. D. E. Woon and T. H. Dunning, Jr. (unpublished). Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Sets Database, Version 02/02/06 as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy, http://www.cse.clrc.ac.uk/qcg/basis/
16. K. A. Peterson and C. Puzzarini, Theor. Chem. Acc. 114, 283 (2005).
17. H.-J. Werner, J. Knowles, J. Almlöf, MOLPRO version 2002.6, a package of ab initio programs.
18. C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
19. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
20. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930); S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
21. P. A. M. Dirac, Proc. Cambridge Philos. Soc. 0068-6735 26, 376 (1930); S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
22. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
23. V. R. Saunders, R. Dovesi, C. Roetti, CRYSTAL 2003, Theoretical Chemistry Group, University of Torino, Italy, 2004.
24. U. Wedig, M. Jansen, B. Paulus, K. Rosciszewski, and P. Sony, Phys. Rev. B (submitted).
25. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
26. I. Baraille, C. Pouchan, M. Causà, and F. Marinelli, J. Phys.: Condens. Matter 10, 10969 (1998).
27. C. Kittel, Introduction to Solid State Physics, 7th ed. (Wiley, New York, 1996).