Macroscopic and microscopic components of exchange-correlation interactions

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 20, 2003, Pages

  Sottile, F ^a   Karlsson, K ^b   Reining, L ^a   Aryasetiawan, F ^c  

^a LABORATOIRE DES SOLIDES IRRADIÉS   (France)

^b UNIVERSITY OF SKÖVDE   (Sweden)

^c NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATION; ABSORPTION SPECTROSCOPY; ARTICLE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; MOLECULAR PHYSICS; QUALITATIVE ANALYSIS; TRANSPORT KINETICS;

EID: 2642534606     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.205112     Document Type: Article

References (62)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964);
2. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
3. L. Hedin, Phys. Rev. 139, A796 (1965).
4. F. Aryasetiawan and O. Gunnarsson, Rep. Prog. Phys. 61, 237 (1998), and references therein.
5. R. Del Sole and R. Girlanda, Phys. Rev. B 48, 11 789 (1993).
6. L.J. Sham and T.M. Rice, Phys. Rev. 144, 708 (1966).
7. W. Hanke and L.J. Sham, Phys. Rev. Lett. 43, 387 (1979);
8. W. Hanke L.J. Sham Phys. Rev. B 21, 4656 (1980).
9. G. Onida, L. Reining, R.W. Godby, R. Del Sole, and W. Andreoni, Phys. Rev. Lett. 75, 818 (1995);
10. S. Albrecht, G. Onida, and L. Reining, Phys. Rev. B 55, 10 278 (1997);
11. S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998).
12. M. Rohlfing and S.G. Louie, Phys. Rev. Lett. 81, 2312 (1998).
13. L.X. Benedict, E.L. Shirley, and R.B. Bohn, Phys. Rev. Lett. 80, 4514 (1998);
14. L.X. Benedict E.L. Shirley R.B. Bohn Phys. Rev. B 57, R9385 (1998).
15. B. Arnaud and M. Alouani, Phys. Rev. B 63, 085208 (2001).
16. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002), and references therein.
17. J.E. Rowe and D.E. Aspnes, Phys. Rev. Lett. 25, 162 (1970);
18. Phys. Rev. Lett. J.E. Rowe D.E. Aspnes 25, 979(E) (1970).
19. R.M. Martin, J.A. van Vechten, J.E. Rowe, and D.E. Aspnes, Phys. Rev. B 6, 2500 (1972).
20. See also, e. g., N.F. Schwabe and R.J. Elliott, Phys. Rev. B 53, 5318 (1996).
21. I. Egri, Phys. Rep. 119, 363 (1985), and references therein.
22. F. Aryasetiawan and K. Karlsson, Phys. Rev. B 60, 7419 (1999).
23. K. Karlsson and F. Aryasetiawan, J. Phys.: Condens. Matter 12, 7617 (2000).
24. P. Streitenberger, Phys. Status Solidi B 125, 681 (1984)
25. I.V. Tokatly and O. Pankratov, Phys. Rev. Lett. 86, 2078 (2001).
26. L. Reining, V. Olevano, A. Rubio, and G. Onida, Phys. Rev. Lett. 88, 066404 (2002).
27. xc can lead to a violation of sum rules, as predicted by A. Liebsch, Phys. Rev. B 32, 6255 (1985). The approach is in fact only meant for getting a good description of a given spectrum in a given frequency range.
28. R. Del Sole, G. Adragna, V. Olevano, and L. Reining, Phys. Rev. B 67, 045207 (2003).
29. S. Botti, F. Sottile, N. Vast, V. Olevano, L. Reining, H.-C. Weissker, A. Rubio, G. Onida, R. Del Sole, and R.W. Godby (unpublished).
30. F. Sottile, V. Olevano, and L. Reining, Phys. Rev. Lett. 91, 056402 (2003).
31. E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984).
32. E.K.U. Gross and W. Kohn, Phys. Rev. Lett. 55, 2850 (1985).
33. See, for instance, I. Vasiliev, S. Öğüt, and J.R. Chelikowsky, Phys. Rev. Lett. 82, 1919 (1999).
34. L.X. Benedict and E.L. Shirley, Phys. Rev. B 59, 5441 (1999).
35. W. Hanke, H.J. Mattausch, and G. Strinati, in Electron Correlations in Solids, Molecules, and Atoms, edited by J.T. Devreese and F. Brosens (Plenum, New York, 1983), p. 289.
36. G = 411 for silicon and argon, respectively. On the contrary, the long-range model in TDDFT turned out to require only 59 G vectors, as an RPA calculation. The self-energy shift for silicon (GW-RPA calculation) has been obtained using the GW corrections, calculated in the plasmon pole model approximation (see Ref. 29); whereas for solid argon, a “scissor operator” (of 6.0 eV) has been applied to simulate the GW corrections, and hence to reproduce the experimental quasiparticle gap. The broadening used for silicon in Figs. 11 and 33 was 0.05 eV (absolute Lorentzian broadening). In addition a relative broadening (Gaussian + Lorentzian) of 2% has been applied. The broadening used for argon in Figs. 22 and 44 was 0.05 eV (absolute Lorentzian broadening).
37. For indications concerning the code see http://theory.polytechnique.fr/codes/codes.html
38. V. Saile, M. Skibowski, W. Steinmann, P. Gürtler, E.E. Koch, and A. Kozevnikov, Phys. Rev. Lett. 37, 305 (1976);
39. V. Saile, Ph.D. thesis, Universität München, 1976.
40. See also E.L. Shirley, Fig. 6 of Ref. 11.
41. E.K. Chang, M. Rohlfing, and S.G. Louie, Phys. Rev. Lett. 85, 2613 (2000).
42. This has also been verified for argon, where BSE well reproduces peak positions and relative intensities [V. Olevano (private communication)].
43. M.E. Casida, in Recent Advances in Density Functional Methods, edited by D.P. Chong (World Scientific, Singapore, 1999), Part I, p. 155.
44. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
45. v are in principle Kohn-Sham eigenvalues; in this work we assume however, as it was done in Refs. 20,22,23, that also in the present “TDDFT-like” framework the same quasiparticle band structure as in the BSE is used. The wave functions instead are throughout taken to be LDA Kohn-Sham orbitals.
46. For (Formula presented) instead of (Formula presented), see M. Petersilka, U.J. Gossmann, and E.K.U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
47. Y.H. Kim and A. Görling, Phys. Rev. Lett. 89, 096402 (2002).
48. W.G. Aulbur, L. Jonsson, and J.W. Wilkins, Phys. Rev. B 54, 8540 (1996).
49. Ph. Ghosez, X. Gonze, and R.W. Godby, Phys. Rev. B 56, 12811 (1997);
50. X. Gonze, Ph. Ghosez, and R.W. Godby, Phys. Rev. Lett. 74, 4035 (1995).
51. 2 where G = 0 alone already yields results close to the converged ones.
52. M. Taut, J. Phys.: Condens. Matter 4, 9595 (1992).
53. A. Fleszar, A.A. Quong, and A.G. Eguiluz, Phys. Rev. Lett. 74, 590 (1995).
54. K. Karlsson and F. Aryasetiawan (unpublished);
55. R. Del Sole (private communication).
56. O.K. Andersen, Phys. Rev. B 12, 3060 (1975)
57. 0 is replaced by a Gaussian (Formula presented).
58. F. Aryasetiawan and O. Gunnarsson, Phys. Rev. B 49, 16 214 (1994).
59. The structure, for all systems, is fcc with two atoms in the basis.
60. P. Lautenschlager, M. Garriga, L. Viña, and M. Cardona, Phys. Rev. B 36, 4821 (1987).
61. D.E. Aspnes and A.A. Studna, Phys. Rev. B 27, 985 (1983).
62. D.M. Roessler and W.C. Walker, J. Opt. Soc. Am. 57, 835 (1967).