Determining point charge arrays that produce accurate ionic crystal fields for atomic cluster calculations

Journal of Chemical Physics

Volumn 112, Issue 5, 2000, Pages 2074-2081

  Derenzo, Stephen E ^a   Klintenberg, Mattias K ^a   Weber, Marvin J ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000241497     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480776     Document Type: Article

References (15)

1. P. Ewald, Ann. Phys. (Leipzig) 64, 253 (1921).
2. S. W. D. Leeuw, J. W. Perram, and E. R. Smith, Proc. R. Soc. London, Ser. A 373, 27 (1980).
3. E. R. Smith, Proc. R. Soc. London, Ser. A 375, 475 (1981).
4. H. M. Evjen, Phys. Rev. 39, 675 (1932).
5. J. P. Dahl, J. Phys. Chem. Solids 26, 33 (1965).
6. The 1000 random points were selected to meet the requirement that the distance to the nearest zone 1 ion was between 0.1 and 1.5 Å.
7. C. Sousa, J. Casanovas, J. Rubio, and F. Illas, J. Comput. Chem. 14, 680 (1993).
8. E. V. Stefanovich and T. N. Thuong, J. Phys. Chem. B 102, 3018 (1998).
9. E. Anderson, Z. Bai, C. Bischof, J. Demmel, J. Dongarra, J. DuCroz, A. Greenbaum, S. Hammarling, A. McKenney, S. Ostrouchov, and D. Sorensen, LAPACK Users' Guide, 2nd ed. (Society for Industrial and Applied Mathematics, Philadelphia, 1995).
10. V. R. Saunders, C. Freyria-Fava, R. Dovesi, L. Salasco, and C. Roetti, Mol. Phys. 77, 629 (1992).
11. M. Klintenberg, Phys. Lett. A (in press).
12. J. B. Torrance, P. Lacorre, C. Asavaroengchai, and R. M. Metzger, Physica C 182, 351 (1991).
13. Q. C. Johnson and D. H. Templeton, J. Chem. Phys. 34, 2004 (1961).
14. C. Kittel, Introduction to Solid State Physics, 5th ed. (Wiley, New York, 1976).
15. A. Y. Toukmaji, J. John, and A. Board, Comput. Phys. Commun. 95, 73 (1996).