Second-order Kohn-Sham perturbation theory: Correlation potential for atoms in a cavity

Journal of Chemical Physics

Volumn 123, Issue 22, 2005, Pages

  Jiang, Hong ^a   Engel, Eberhard ^a  

^a GOETHE UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOUNDARY CONDITIONS; CAVITY RESONATORS; CORRELATION THEORY; FINITE DIFFERENCE METHOD; OSCILLATIONS; POLARIZATION;

CAVITY RADIUS; CORRELATION POTENTIAL; FREE ATOM; SINGLE-PARTICLE ORBITALS;

PERTURBATION TECHNIQUES;

BERYLLIUM; ELEMENT; ION;

ALGORITHM; ARTICLE; CHEMISTRY; CONFORMATION; METHODOLOGY; NORMAL DISTRIBUTION; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THEORETICAL MODEL;

ALGORITHMS; BERYLLIUM; CHEMISTRY, PHYSICAL; ELEMENTS; IONS; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION;

EID: 29144512279     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2128674     Document Type: Article

References (54)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, 1133 (1965).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
4. R. M. Dreizler and E. K. U. Gross, Density Functional Theory: An Approach to the Quantum Many-Body Problem (Springer-Verlag, Berlin, 1990).
5. A Primer in Density Functional Theory, edited by, C. Fiolhais, M. Marques, and, F. Nogeira, (Springer, Berlin, 2003).
6. R. M. Martin, Electronic Structure (Cambridge University Press, Cambridge, UK, 2004).
7. J. P. Perdew and S. Kurth, in A Primer in Density Functional Theory, edited by, C. Fiohais, F. Nogueira, and, M. Marques, (Springer, Berlin, 2003), Chap., pp. 1-55.
8. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
9. E. Engel, A. Höck, and R. M. Dreizler, Phys. Rev. A 61, 032502 (2000).
10. K. Terakura, T. Oguchi, A. R. Williams, and J. Kübler, Phys. Rev. B 30, 4734 (1984).
11. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B 26, 4371 (1982).
12. D. C. Langreth and M. J. Mehl, Phys. Rev. B 28, 1809 (1983).
13. L. J. Sham, Phys. Rev. B 32, 3876 (1985).
14. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Lett. A 146, 256 (1990).
15. E. Engel and S. H. Vosko, Phys. Rev. A 47, 2800 (1993).
16. A. Görling and M. Levy, Phys. Rev. A 50, 196 (1994).
17. E. Engel and R. M. Dreizler, J. Comput. Chem. 20, 31 (1999).
18. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, edited by, V. I. Anisimov, (Gordon and Breach, New York, 1999), p. 203.
19. E. Engel, in A Primer in Density Functional Theory, edited by, C. Fiohais, F. Nogueira, and, M. Marques, (Springer, Berlin, 2003), Chap., pp. 56-143.
20. R. J. Bartlett, V. F. Lotrich, and I. V. Schweigert, J. Chem. Phys. 123, 062205 (2005).
21. A. Görling, J. Chem. Phys. 123, 062203 (2005).
22. E. J. Baerends, J. Chem. Phys. 123, 062202 (2005).
23. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
24. Y. Li, J. B. Krieger, and G. J. Iafrate, Chem. Phys. Lett. 191, 38 (1992).
25. R. Colle and O. Salvetti, Theor. Chim. Acta 37, 329 (1975).
26. T. Grabo and E. K. U. Gross, Chem. Phys. Lett. 240, 141 (1995).
27. E. Engel, A. F. Bonetti, S. Keller, I. Andrejkovics, and R. M. Dreizler, Phys. Rev. A 58, 964 (1998).
28. I. Grabowski, S. Hirata, S. Ivanov, and R. J. Bartlett, J. Chem. Phys. 116, 4415 (2002).
29. P. Mori-Sanchez, Q. Wu, and W. Yang, J. Chem. Phys. 123, 062204 (2005).
30. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
31. A. Facco Bonetti, E. Engel, R. N. Schmid, and R. M. Dreizler, Phys. Rev. Lett. 86, 2241 (2001).
32. Y. M. Niquet, M. Fuchs, and X. Gonze, J. Chem. Phys. 118, 9504 (2003).
33. H. P. Kelly, Phys. Rev. 131, 684 (1963).
34. E. Engel, H. Jiang, and A. Facco Bonetti, Phys. Rev. A 72, (2005).
35. C. J. Umrigar and X. Gonze, Phys. Rev. A 50, 3827 (1994).
36. M. E. Rose, Angular Momentum in Quantum Mechanics (Princeton University Press, Princeton, NJ, 1957).
37. C. F. Fischer, The Hartree-Fock Method for Atoms (Wiley, New York, 1977).
38. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterlin, Numerical Recipes: The Art of Scientific Computing (Cambridge University, Cambridge, 1989).
39. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
40. J. Chen, J. B. Krieger, R. O. Esquivel, M. J. Stott, and G. J. Iafrate, Phys. Rev. A 54, 1910 (1996).
41. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 100 (1980).
42. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
43. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1997).
44. J. Chen and M. J. Stott, Phys. Lett. A 176, 101 (1993).
45. C.-O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
46. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
47. E. K. U. Gross, J. F. Dobson, and M. Petersilka, in Density Functional Theory II, Topics in Current Chemistry, Vol. 181, edited by, R. F. Nalewajski, (Springer, Berlin, 1996), p. 81.
48. T. Kotani, J. Phys.: Condens. Matter 10, 9241 (1998).
49. E. Engel and A. F. Bonetti, Int. J. Mod. Phys. B 15, 1703 (2001).
50. F. Furche, Phys. Rev. B 64, 195120 (2001).
51. M. Seidl, J. P. Perdew, and S. Kurth, Phys. Rev. Lett. 84, 5070 (2000).
52. S. Hirata, S. Ivanov, I. Grabowski, R. J. Bartlett, K. Burke, and J. D. Talman, J. Chem. Phys. 115, 1635 (2001).
53. W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002).
54. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. 90, 043004 (2003).