Fully self-consistent Hartree-Fock calculation of jellium slabs: Exact treatment of the exchange operator

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 3, 2008, Pages

  Luo, Hongjun ^a   Hackbusch, Wolfgang ^a   Flad, Heinz Jürgen ^b,d   Kolb, Dietmar ^c  

^a MAX PLANCK INSTITUTE FOR MATHEMATICS IN THE SCIENCES   (Germany)

^b UNIVERSITY OF KIEL   (Germany)

^c UNIVERSITY OF KASSEL   (Germany)

^d TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 49149101702     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.035136     Document Type: Article

References (60)

1. T. Ando, A. B. Fowler, and F. Stern, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.54.437 54, 437 (1982).
2. S. L. Chuang, Physics of Optoelectronic Devices (Wiley, New York, 1995).
3. S. Goedecker and I. Ivanov, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(97)10241-1 105, 665 (1998).
4. T. A. Arias, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.71.267 71, 267 (1999).
5. T. D. Engeness and T. A. Arias, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.165106 65, 165106 (2002).
6. K. S. Thygesen, M. V. Bollinger, and K. W. Jacobsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.115404 67, 115404 (2003).
7. A. I. Neelov and S. Goedecker, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2006.01.003 217, 312 (2006).
8. L. Genovese, T. Deutsch, A. Neelov, S. Goedecker, and G. Beylkin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2335442 125, 074105 (2006).
9. L. Genovese, T. Deutsch, and S. Goedecker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2754685 127, 054704 (2007).
10. H.-J. Flad, W. Hackbusch, H. Luo, and D. Kolb, J. Comput. Phys. JCTPAH 0021-9991 10.1016/j.jcp.2004.11.018 205, 540 (2005).
11. H.-J. Flad, W. Hackbusch, H. Luo, and D. Kolb, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.125115 71, 125115 (2005).
12. H. Luo, D. Kolb, H.-J. Flad, and W. Hackbusch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.125111 75, 125111 (2007).
13. M. Nekovee and J. M. Pitarke, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(01)00175-8 137, 123 (2001).
14. N. D. Lang and W. Kohn, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.1.4555 1, 4555 (1970).
15. N. D. Lang and W. Kohn, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.3.1215 3, 1215 (1971).
16. J. Harris and R. O. Jones, J. Phys. F: Met. Phys. JPFMAT 0305-4608 10.1088/0305-4608/4/8/013 4, 1170 (1974).
17. D. C. Langreth and J. P. Perdew, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(75)90618-3 17, 1425 (1975).
18. J. P. Perdew, D. C. Langreth, and V. Sahni, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.38.1030 38, 1030 (1977).
19. V. Sahni and J. Gruenebaum, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.19.1840 19, 1840 (1979).
20. V. Sahni, J. Gruenebaum, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.26.4371 26, 4371 (1982).
21. Z. Y. Zhang, D. C. Langreth, and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.41.5674 41, 5674 (1990).
22. J. M. Pitarke and A. G. Eguiluz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.6329 57, 6329 (1998).
23. S. Kurth and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.10461 59, 10461 (1999).
24. J. M. Pitarke and A. G. Eguiluz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.045116 63, 045116 (2001).
25. A. E. Mattsson and W. Kohn, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1396649 115, 3441 (2001).
26. J. F. Dobson, J. Wang, and T. Gould, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.081108 66, 081108 (R) (2002).
27. J. M. Pitarke and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.045101 67, 045101 (2003).
28. J. F. Dobson and J. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.235104 69, 235104 (2004).
29. X. Sun, T. Li, M. Farjam, and C. W. Woo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.27.3913 27, 3913 (1983).
30. X. Sun, M. Farjam, and C. W. Woo, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.28.5599 28, 5599 (1983).
31. E. Krotscheck, W. Kohn, and G.-X. Qian, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.32.5693 32, 5693 (1985).
32. E. Krotscheck and W. Kohn, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.57.862 57, 862 (1986).
33. X.-P. Li, R. J. Needs, R. M. Martin, and D. M. Ceperley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.6124 45, 6124 (1992).
34. P. H. Acioli and D. M. Ceperley, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.17199 54, 17199 (1996).
35. Z. Yan, J. P. Perdew, S. Kurth, C. Fiolhais, and L. Almeida, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.61.2595 61, 2595 (2000)
36. Z. Yan, J. P. Perdew, S. Kurth, C. Fiolhais, and L. Almeida, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.64.049904 64, 049904 (E) (2001).
37. J. M. Pitarke, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.087401 70, 087401 (2004).
38. J. Bardeen, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.49.653 49, 653 (1936).
39. C. Q. Ma and V. Sahni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.20. 2291 20, 2291 (1979).
40. V. Sahni and C. Q. Ma, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.22. 5987 22, 5987 (1980).
41. V. Sahni and K.-P. Bohnen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.1045 29, 1045 (1984).
42. V. Sahni and K.-P. Bohnen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.31.7651 31, 7651 (1985).
43. M. K. Harbola and V. Sahni, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.745 37, 745 (1988).
44. V. Sahni, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(89)90283-5 213, 226 (1989).
45. V. Sahni and J. Gruenebaum, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(77)91375-8 21, 463 (1977).
46. V. Sahni, J. B. Krieger, and J. Gruenebaum, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.15.1941 15, 1941 (1977).
47. V. Sahni, C. Q. Ma, and J. S. Flamholz, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.3931 18, 3931 (1978).
48. V. Sahni, Quantal Density Functional Theory (Springer, Berlin, 2004).
49. P. Fulde, Electron Correlations in Molecules and Solids, 3rd ed. (Springer, Berlin, 1995).
50. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (McGraw-Hill, New York, 1989).
51. F. Mertins, Ann. Phys. ANPYA2 0003-3804 10.1002/(SICI)1521-3889(199904)8: 4<261::AID-ANDP261>3.0.CO;2-J 8, 261 (1999).
52. F. K. Schulte, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(76)90250-8 55, 427 (1976).
53. J. P. Rogers III, P. H. Cutler, T. E. Feuchtwang, and A. A. Lucas, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(87)90199-3 181, 436 (1987).
54. F. K. Schulte, J. Phys. C JPSOAW 0022-3719 10.1088/0022-3719/7/20/003 7, L370 (1974).
55. R. Monnier, J. P. Perdew, D. C. Langreth, and J. W. Wilkins, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.18.656 18, 656 (1978).
56. J. P. Perdew and V. Sahni, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(79)91152-9 30, 87 (1979).
57. E. P. Wigner, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.46.1002 46, 1002 (1934).
58. H. J. Monkhorst, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.20.1504 20, 1504 (1979).
59. G. Deslauriers and S. Dubuc, Constructive Approx. 5, 49 (1989). 0176-4276
60. W. Sweldens, Appl. Comput. Harmon. Anal. ACOHE9 1063-5203 10.1006/acha.1996.0015 3, 186 (1996).