80
P. Krüger
3. V.A. Fock, Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems.
Z. Phys. 61, 126 (1930). https://doi.org/10.1007/BF01340294
4. P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964). https://
doi.org/10.1103/PhysRev.136.B864
5. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects.
Phys. Rev. 140, A1133 (1965). https://doi.org/10.1103/PhysRev.140.A1133
6. O. Bun˘ au, M. Calandra, Projector augmented wave calculation of X-ray absorption spectra at
the L 2,3 edges. Phys. Rev. B 87, 205105 (2013). https://doi.org/10.1103/PhysRevB.87.205105
7. P. Krüger, M. Sluban, P. Umek, P. Guttman, C. Bittencourt, Chemical bond modification upon
phase transformation of TiO 2 nanoribbons revealed by nanoscale X-ray linear dichroism. J.
Phys. Chem. C 121, 17038 (2017). https://doi.org/10.1021/acs.jpcc.7b06968
8. A. Zangwill, P. Soven, Density-functional approach to local field effects in finite systems:
photoabsorption in the rare gases. Phys. Rev. A 21, 1561 (1980). https://doi.org/10.1103/
PhysRevA.21.1561
9. E. Runge, E.K.U. Gross, Density-functional theory for time-dependent systems. Phys. Rev.
Lett. 52, 997 (1984). https://doi.org/10.1103/PhysRevLett.52.997
10. J. Schwitalla, H. Ebert, Electron core-hole interaction in the X-ray absorption spectroscopy of
3d transition metals. Phys. Rev. Lett. 80, 4586 (1998). https://doi.org/10.1103/PhysRevLett.
80.4586
11. M. Stener, G. Fronzoni, M. de Simone, Time dependent density functional theory of core
electrons excitations. Chem. Phys. Lett. 373, 115 (2003). https://doi.org/10.1016/S00092614(03)00543-8
12. O. Bun˘ au, Y. Joly, Time-dependent density functional theory applied to X-ray absorption
spectroscopy. Phys. Rev. B 85, 155121 (2012). https://doi.org/10.1103/PhysRevB.85.155121
13. A.L. Ankudinov, A.I. Nesvizhskii, J.J. Rehr, Dynamic screening effects in X-ray absorption
spectra. Phys. Rev. B 67, 115120 (2003). https://doi.org/10.1103/PhysRevB.67.115120
14. C. Westphal, The study of the local atomic structure by means of X-ray photoelectron diffraction. Surf. Sci. Rep. 50, 1 (2003). https://doi.org/10.1016/S0167-5729(03)00022-0
15. C.N. Berglund, W.E. Spicer, Photoemission studies of copper and silver: theory. Phys. Rev.
136, A1030 (1964). https://doi.org/10.1103/PhysRev.136.A1030
16. J.B. Pendry, Theory of photoemission. Surf. Sci. 57, 679 (1976). https://doi.org/10.1016/00396028(76)90355-1
17. L. Hedin, New method for calculating the one-particle Green’s function with application to
the electron-gas problem. Phys. Rev. 139, A796 (1965). https://doi.org/10.1103/PhysRev.139.
A796
18. F. Aryasetiawan, O. Gunnarsson, The GW method. Rep. Prog. Phys. 61, 237 (1998). https://
doi.org/10.1088/0034-4885/61/3/002
19. M. van Schilfgaarde, T. Kotani, S. Faleev, Quasiparticle self-consistent GW theory. Phys. Rev.
Lett. 96, 226402 (2006). https://doi.org/10.1103/PhysRevLett.96.226402
20. G. Onida, L. Reining, A. Rubio, Electronic excitations: density-functional versus manybody Green’s-function approaches. Rev. Mod. Phys. 74, 601 (2002). https://doi.org/10.1103/
RevModPhys.74.601
21. E.L. Shirley, Ab initio inclusion of electron-hole attraction: application to X-ray absorption and
resonant inelastic X-ray scattering. Phys. Rev. Lett. 80, 794 (1998). https://doi.org/10.1103/
PhysRevLett.80.794
22. E.L. Shirley, Bethe–Salpeter treatment of X-ray absorption including core-hole multiplet
effects. J. Electron. Spectrosc. Relat. Phenom. 144–147, 1187 (2005). https://doi.org/10.1016/
j.elspec.2005.01.191
23. P. Krüger, C.R. Natoli, X-ray absorption spectra at the Ca L 2,3 edge calculated within multichannel multiple scattering theory. Phys. Rev. B 70, 245120 (2004). https://doi.org/10.1103/
PhysRevB.70.245120
24. P. Krüger, Multichannel multiple scattering calculation of L 2,3 -edge spectra of TiO 2 and
SrTiO 3 : importance of multiplet coupling and band structure. Phys. Rev. B 81, 125121 (2010).
https://doi.org/10.1103/PhysRevB.81.125121
P. Krüger
3. V.A. Fock, Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems.
Z. Phys. 61, 126 (1930). https://doi.org/10.1007/BF01340294
4. P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964). https://
doi.org/10.1103/PhysRev.136.B864
5. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects.
Phys. Rev. 140, A1133 (1965). https://doi.org/10.1103/PhysRev.140.A1133
6. O. Bun˘ au, M. Calandra, Projector augmented wave calculation of X-ray absorption spectra at
the L 2,3 edges. Phys. Rev. B 87, 205105 (2013). https://doi.org/10.1103/PhysRevB.87.205105
7. P. Krüger, M. Sluban, P. Umek, P. Guttman, C. Bittencourt, Chemical bond modification upon
phase transformation of TiO 2 nanoribbons revealed by nanoscale X-ray linear dichroism. J.
Phys. Chem. C 121, 17038 (2017). https://doi.org/10.1021/acs.jpcc.7b06968
8. A. Zangwill, P. Soven, Density-functional approach to local field effects in finite systems:
photoabsorption in the rare gases. Phys. Rev. A 21, 1561 (1980). https://doi.org/10.1103/
PhysRevA.21.1561
9. E. Runge, E.K.U. Gross, Density-functional theory for time-dependent systems. Phys. Rev.
Lett. 52, 997 (1984). https://doi.org/10.1103/PhysRevLett.52.997
10. J. Schwitalla, H. Ebert, Electron core-hole interaction in the X-ray absorption spectroscopy of
3d transition metals. Phys. Rev. Lett. 80, 4586 (1998). https://doi.org/10.1103/PhysRevLett.
80.4586
11. M. Stener, G. Fronzoni, M. de Simone, Time dependent density functional theory of core
electrons excitations. Chem. Phys. Lett. 373, 115 (2003). https://doi.org/10.1016/S00092614(03)00543-8
12. O. Bun˘ au, Y. Joly, Time-dependent density functional theory applied to X-ray absorption
spectroscopy. Phys. Rev. B 85, 155121 (2012). https://doi.org/10.1103/PhysRevB.85.155121
13. A.L. Ankudinov, A.I. Nesvizhskii, J.J. Rehr, Dynamic screening effects in X-ray absorption
spectra. Phys. Rev. B 67, 115120 (2003). https://doi.org/10.1103/PhysRevB.67.115120
14. C. Westphal, The study of the local atomic structure by means of X-ray photoelectron diffraction. Surf. Sci. Rep. 50, 1 (2003). https://doi.org/10.1016/S0167-5729(03)00022-0
15. C.N. Berglund, W.E. Spicer, Photoemission studies of copper and silver: theory. Phys. Rev.
136, A1030 (1964). https://doi.org/10.1103/PhysRev.136.A1030
16. J.B. Pendry, Theory of photoemission. Surf. Sci. 57, 679 (1976). https://doi.org/10.1016/00396028(76)90355-1
17. L. Hedin, New method for calculating the one-particle Green’s function with application to
the electron-gas problem. Phys. Rev. 139, A796 (1965). https://doi.org/10.1103/PhysRev.139.
A796
18. F. Aryasetiawan, O. Gunnarsson, The GW method. Rep. Prog. Phys. 61, 237 (1998). https://
doi.org/10.1088/0034-4885/61/3/002
19. M. van Schilfgaarde, T. Kotani, S. Faleev, Quasiparticle self-consistent GW theory. Phys. Rev.
Lett. 96, 226402 (2006). https://doi.org/10.1103/PhysRevLett.96.226402
20. G. Onida, L. Reining, A. Rubio, Electronic excitations: density-functional versus manybody Green’s-function approaches. Rev. Mod. Phys. 74, 601 (2002). https://doi.org/10.1103/
RevModPhys.74.601
21. E.L. Shirley, Ab initio inclusion of electron-hole attraction: application to X-ray absorption and
resonant inelastic X-ray scattering. Phys. Rev. Lett. 80, 794 (1998). https://doi.org/10.1103/
PhysRevLett.80.794
22. E.L. Shirley, Bethe–Salpeter treatment of X-ray absorption including core-hole multiplet
effects. J. Electron. Spectrosc. Relat. Phenom. 144–147, 1187 (2005). https://doi.org/10.1016/
j.elspec.2005.01.191
23. P. Krüger, C.R. Natoli, X-ray absorption spectra at the Ca L 2,3 edge calculated within multichannel multiple scattering theory. Phys. Rev. B 70, 245120 (2004). https://doi.org/10.1103/
PhysRevB.70.245120
24. P. Krüger, Multichannel multiple scattering calculation of L 2,3 -edge spectra of TiO 2 and
SrTiO 3 : importance of multiplet coupling and band structure. Phys. Rev. B 81, 125121 (2010).
https://doi.org/10.1103/PhysRevB.81.125121