Self-interaction free relativistic spin-density functional theory

Zeitschrift fur Physikalische Chemie

Volumn 224, Issue 3-4, 2010, Pages 427-439

  Kodderitzsch D ^a   Ebert, H ^a   Engel, E ^b   Akai, H ^c  

^a UNIVERSITY OF MUNICH   (Germany)

^b GOETHE UNIVERSITY   (Germany)

^c OSAKA UNIVERSITY   (Japan)

Author keywords

DFT; OEP; Relativistic KKR

Indexed keywords

SPIN FLUCTUATIONS;

EXCHANGE-CORRELATION FUNCTIONALS; EXTENDED SYSTEMS; OPEN SHELL ATOMS; OPTIMIZED EFFECTIVE POTENTIAL; RELATIVISTIC KKR; SELF-INTERACTION FREE; SPIN DENSITY FUNCTIONAL THEORY; SPIN-POLARIZED SYSTEM;

DENSITY FUNCTIONAL THEORY;

EID: 77953303199     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2010.6115     Document Type: Review

References (48)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
2. W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.
3. R. M. Dreizler and E. K. U. Gross, Density Functional Theory. Springer-Verlag, Berlin, Heidelberg, (1990).
4. E. Engel, A Primer in Density Functional Theory. Springer, Berlin (2003), chap. Orbital-dependent functionals for the exchange-correlation energy: A third generation of density functional theory. p. 56.
5. R. T. Sharp and G. K. Horton, Phys. Rev. 90(2), (1953) 317.
6. J. D. Tatman and W. F. Shadwick, Phys. Rev. A 14(1), (1976) 36.
7. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80 (2008) 3.
8. T. Kotani and H. Akai, J. Magn. Magn. Materials 177-181 (1998) 569.
9. M. Städele, J. A. Majewski, P. Vogl, and A. Gor̈ling, Phys. Rev. Letters 79 (1997) 2089.
10. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl, Phys. Rev. Lett. 95 (2005) 136402.
11. E. Engel, Phys. Rev. B (2009), submitted.
12. V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 124 (2006) 141103.
13. V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. 125 (2006) 141103.
14. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, Strong Coulomb Correlations and Electronic Structure Calculations: Beyond Local Density Approximations. Gordon and Breach (2000), chap. 1.
15. E. Engel, A. Bonetti, S. Keller, I. Andrejkovics, and R. Dreizler, Phys. Rev. A 58 (1998) 964.
16. C. A. Ullrich, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 74 (1995) 872.
17. R. van Leeuwen, Phys. Rev. Lett. 80 (1998) 1280.
18. M. Mundt and S. Kümmel, Phys. Rev. A 74 (2006) 022511.
19. D. M. Bylander and L. Kleinman, Phys. Rev. Lett. 74 (1995) 3660.
20. P. Rinke, A. Qteish, J. Neugebauer, C. Freysoldt, and M. Scheffler, New Journal of Physics 7 (2005) 126.
21. E. Engel and R. N. Schmid, Phys. Rev. Lett. 103 (2009) 036404.
22. V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condensed Matter 9 (1997) 767.
23. J. Kunes, V. I. Anisimov, S. L. Skornyakov, A. V. Lukoyanov, and D. Vollhardt, Phys. Rev. Lett. 99 (2007) 156404.
24. A. Svane and O. Gunnarsson, Phys. Rev. Lett. 65 (1990) 1148.
25. Z. Szotek, W. Temmerman, and H. Winter, Phys. Rev. Lett. 72(8), (1994) 1244.
26. B. A. Shadwick, J. D. Talman, and M. R. Norman, Comp. Phys. Commun. 54 (1989) 95.
27. E. Engel, S. Keller, A. F. Bonetti, H. Muller, and R. M. Dreizler, Phys. Rev. A 52 (1995) 2750.
28. H. Eschrig, The Fundamentals of Density Functional Theory (B G Teubner Verlags-gesellschaft), Stuttgart, Leipzig (1996).
29. M. E. Rose, Elementary Theory of Angular Momentum. Wiley, New York (1961).
30. M. E. Rose, Relativistic Electron Theory. Wiley, New York (1961).
31. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. 90 (2003) 043004.
32. E. Engel, A. Facco Bonetti, S. Keller, I. Andrejkovics, and R. Dreizler, Phys. Rev. A 58 (1998) 964.
33. J. D. Talman, Comp. Phys. Commun. 54 (1988) 85.
34. E. Engel, D. Ködderitzsch, and H. Ebert, Phys. Rev. B 78 (2008) 235123.
35. D. Ködderitzsch, H. Ebert, and E. Engel, Phys. Rev. B 77 (2008) 045101.
36. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 46(9), (1992) 5453.
37. T. Kreibich, E. K. U. Gross, and E. Engel, Phys. Rev. A 57(1), (1998) 138.
38. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A 45(1), (1992) 101.
39. H. Ebert, J. Phys.: Condensed Matter 1 (1989) 9111.
40. H. Ebert, in Electronic Structure and Physical Properties of Solids., H. Dreyssé (Ed.), Springer, Berlin (2000), vol. 535 of Lecture Notes in Physics, p. 191.
41. J. B. Staunton, B. L. Györffy, and P. Weinberger, J. Phys. F: Met. Phys. 10 (1980) 2665.
42. M. J. Stott and E. Zaremba, Phys. Rev. A 21 (1980) 12.
43. M. Deng, H. Freyer, J. Voitländer, and H. Ebert, J. Phys.: Condensed Matter 13 (2001) 8551.
44. T. Kotani, Phys. Rev. Lett. 74 (1995) 2989.
45. T. Kotani and H. Akai, Phys. Rev. B 54 (1996) 16502.
46. D. Ködderitzsch, to be published (2009).
47. D. Ködderitzsch, H. Ebert, H. Akai, and E. Engel, J. Phys.: Condensed Matter 21 (2009) 064208.
48. S. H. Vosko, L. Wilk, and N. Nussair, Can. J Phys. 58 (1980) 1200.