Fukutome symmetry classification of the Kohn-Sham auxiliary one-matrix and its associated state or ensemble

International Journal of Quantum Chemistry

Volumn 69, Issue 4, 1998, Pages 451-460

  Weiner, B ^a   Trickey, S B ^b  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b University of Florida ^*  (United States)

Author keywords

Broken symmetry; General spin orbitals; Spin symmetry; Symmetry dilemma; Symmetry in density functional theory

Indexed keywords

EID: 0000334155     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)69:4<451::AID-QUA2>3.0.CO;2-U     Document Type: Article

References (57)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
3. S. Lundquist and N. H. March, Eds., Theory of the Inhomogeneous Electron Gas (Plenum, New York, 1983).
4. J. P. Dahl and J. Avery, Eds., Local Density Approximations in Quantum Chemistry and Solid State Physics (Plenum, New York, 1984).
5. R. M. Dreizler and J. da Providencia, Eds., Density Functional Methods in Physics (Plenum, New York, 1985).
6. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989).
7. R. G. Parr and W. Wang, Density Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
8. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
9. E. S. Kryachko and E. V. Ludeña, Energy Density Functional Theory of Many-Electron Systems (Kluwer, Dordrecht, 1990).
10. S. B. Trickey, Spec. Ed., Density Functional Theory for Many-Fermion Systems, Adv. Quant. Chem. 21 (Academic, San Diego, 1990).
11. E. K. U. Gross and R. M. Dreizler, Eds., Density Functional Theory (Plenum, New York, 1995).
12. J. M. Seminario and P. Politzer, Eds., Modern Density Functional Theory (Elsevier, Amsterdam, 1995).
13. D. P. Chong, Ed., Recent Advances in Density Functional Methods (World Scientific, Singapore, 1995).
14. J. M. Seminario, Ed., Recent Developments and Applications of Modern Density Functional Theory (Elsevier, Amsterdam, 1996).
15. T. Ziegler, A. Rauk, and E. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
16. U. von Barth, Phys. Rev. A 20, 1693 (1979).
17. B. I. Dunlap, Phys. Rev. A 27, 2217 (1983).
18. B. I. Dunlap, Phys. Rev. A 29, 2902 (1984).
19. B. I. Dunlap, Adv. Chem. Phys. 69, 287 (1987).
20. B. I. Dunlap, Chem. Phys. 125, 89 (1988).
21. B. I. Dunlap in Ref. 12, p. 151.
22. H. Fukutome, Int. J. Quant. Chem. 20, 955 (1981).
23. A. Görling, Phys. Rev. A 47, 2783 (1993).
24. M. Levy, in Ref. 14, p. 3.
25. M. Levy, Proc. Natl. Acad. Sci. USA 76, 6062 (1979).
26. M. Levy and J. P. Perdew in Ref. 5, p. 11.
27. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
28. R. McWeeny, Phil. Mag. B 69, 727 (1994).
29. J. P. Perdew, A. Savin, and K. Burke, Phys. Rev. A 51, 4531 (1995).
30. D. P. Joubert, Int. J. Quant. Chem. 61, 355 (1997).
31. A. A. Ovchinnikov and J. K. Labanowski, Phys. Rev. A 53, 3946 (1996).
32. P.-O. Löwdin, Adv. Physics 5, 1 (1956) and original references therein.
33. N. D. Mermin, Phys. Rev. 137, A1441 (1965).
34. S. B. Trickey, Chem. Phys. Lett. 21, 581 (1973).
35. S. M. Valone, J. Chem. Phys. 73, 4653 (1980).
36. E. H. Lieb, Int. J. Quant. Chem. 24, 243 (1983).
37. E. K. U. Gross, L. N. Oliveira, and W. Kohn, Phys. Rev. A 37, 2805 (1988); Ibid., 2809.
38. E. K. U. Gross, L. N. Oliveira, and W. Kohn, Phys. Rev. A 37, 2805 (1988); Ibid., 2809.
39. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
40. G. G. Emch, private communication to SBT.
41. O. Goscinski, Int. J. Quant. Chem. S-19, 51 (1986).
42. R. S. Jones and S. B. Trickey, J. Phys. C: Solid State Phys. 18, 6355 (1985).
43. B. Sykja and J.-L. Calais, J. Phys. C: Solid State Phys. 15, 3079 (1982).
44. B. Sykja and J.-L. Calais, Int. J. Quant. Chem. 25, 331 (1984).
45. J.-L. Calais, Theoret. Chim. Acta. 61, 135 (1982).
46. A. Savin, in Ref. 14, p. 351.
47. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981).
48. J. Harriman, Phys. Rev. A 24, 680 (1981).
49. J. C. Slater and J. H. Wood, Int. J. Quant. Chem. S-4, 3 (1971).
50. J. F. Janak, Phys. Rev. B 18, 7165 (1978).
51. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
52. C. O. Ambladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
53. M. Weinert and J. W. Davenport, Phys. Rev. B 45, 13709 (1992).
54. M. M. Valiev and G. W. Fernando, Phys. Rev. B 52, 10697 (1995).
55. D. J. Thouless, The Quantum Mechanics of Many-Body Systems (Academic, New York, 1961).
56. W. H. Adams, Phys. Rev. 127, 1650 (1962).
57. P. O. Löwdin, J.-L. Calais, and J. M. Calazans, Int. J. Quant. Chem. 20, 1201 (1981) and references therein.