Abstract
In the framework of time dependent density functional theory at the level of the local density approximation, we discuss the applicability of a self-interaction correction to the description of realistic irradiation scenarios of small clusters and molecules. The practical implementation of the static and dynamic self-interaction correction is formulated in terms of two complementing sets of single particle states. We show that an efficient numerical implementation of the two-set approach allows such calculations at a reasonable numerical expense and that scaling with system size imposes no hindrance for calculations in larger systems. As an example of a particular application, we discuss the computation of photoelectron spectra, addressing also its relation to the single particle energies of the occupied states in the two-set approach.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989)
R.M. Dreizler, E.K.U. Gross, Density Functional Theory (Springer, Berlin, 1990)
W. Kohn, Rev. Mod. Phys. 71, 1253 (1999)
E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)
E.K.U. Gross, W. Kohn, Adv. Quant. Chem. 21, 255 (1990)
M.A.L. Marques, E.K.U. Gross, Ann. Rev. Phys. Chem. 55, 427 (2004)
Fundamentals of Time Dependent Density Functional Theory, edited by M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio (Springer, Berlin, 2012)
P.-G. Reinhard, E. Suraud, Introduction to Cluster Dynamics (Wiley, New York, 2003)
Th. Fennel, K.H. Meiwes-Broer, J. Tiggesbäumker, P.-G. Reinhard, P.M. Dinh, E. Suraud, Rev. Mod. Phys. 82, 1793 (2010)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
S. Kümmel, L. Kronik, Rev. Mod. Phys. 80, 3 (2008)
T. Körzdörfer et al., J. Chem. Phys. 129, 014110 (2008)
C. Legrand et al., J. Phys. B 35, 1115 (2002)
J.B. Krieger, Y. Li, G.J. Iafrate, Phys. Rev. A 45, 101 (1992)
C.A. Ullrich, U.J. Gossmann, E.K.U. Gross, Phys. Rev. Lett. 74, 872 (1995)
J. Messud, P.M. Dinh, P.G. Reinhard, E. Suraud, Phys. Rev. Lett. 101, 096404 (2008)
D. Hofmann, T. Körzdrfer, S. Kümmel, Phys. Rev. Lett. 108, 146401 (2012)
A. Pohl, P.G. Reinhard, E. Suraud, Phys. Rev. Lett. 84, 5090 (2000)
A. Pohl, P.G. Reinhard, E. Suraud, J. Phys. B 34, 4969 (2001)
W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)
M.R. Pederson, R.A. Heaton, C.C. Lin, J. Chem. Phys. 80, 1972 (1984)
P. Gosh, Introduction to photoelectron spectroscopy (Wiley, New York, 1983)
K.M. McHugh, J.G. Eaton, G.H. Lee, H.W. Sarkas, L.H. Kidder, J.T. Snodgrass, M.R. Manaa, K.H. Bowen, J. Chem. Phys. 91, 3792 (1989)
M. Astruc Hoffmann, G. Wrigge, B.V. Issendorff, J. Müller, G. Ganteför, H. Haberland, Eur. Phys. J. D 16, 9 (2001)
A. Pohl, P.-G. Reinhard, E. Suraud, J. Phys. B 37, 3301 (2004)
M. Bär, P.M. Dinh, L.V. Moskaleva, P.-G. Reinhard, N. Rösch, E. Suraud, Phys. Stat. Sol. B 247, 989 (2010)
U. De Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E.K.U. Gross, A. Rubio, Phys. Rev. A 85, 062515 (2012)
P.M. Dinh, P. Romaniello, P.-G. Reinhard, E. Suraud, to appear in Phys. Rev. A, arXiv:1206.3918v1 [physics. atom-clus]
F. Calvayrac, P.G. Reinhard, E. Suraud, C.A. Ullrich, Phys. Rep. 337, 493 (2000)
S. Kümmel, M. Brack, P.-G. Reinhard, Eur. Phys. J. D 9, 149 (1999)
A. Herrmann, E. Schumacher, L. Wöste, J. Chem. Phys. 68, 2327 (1978)
F. Bruneval, Phys. Rev. Lett. 103, 176403 (2009)
L. Hedin, Phys. Rev. 139, A796 (1965)
S.V. Faleev, M. van Schilfgaarde, T. Kotani, Phys. Rev. Lett. 93, 126406 (2004)
M. van Schilfgaarde, T. Kotani, S. Faleev, Phys. Rev. Lett. 96, 226402 (2006)
G. Wrigge, M. Astruc Hoffmann, B.V. Issendorff, Phys. Rev. A 65, 063201 (2002)
A. Rytkönen, H. Häkkinen, M. Manninen, Phys. Rev. Lett. 80, 3940 (1998)
C.-O. Almbladh, U. von Barth, Phys. Rev. B 31, 3231 (1985)
T. Körzdörfer, S. Kümmel, N. Marom, L. Kronik, Phys. Rev. B 79, 201205(R) (2009)
W.A. de Heer, Rev. Mod. Phys. 65, 611 (1993)
M. Brack, Rev. Mod. Phys. 65, 677 (1993)
P. Klüpfel, private communications
K. Andersson et al., J. Phys. Chem. 94, 5483 (1990)
M.S. Hybertsen, S.G. Louie, Phys. Rev. B 34, 5390 (1986)
F. Aquilante, T. Bondo Pedersen, R. Lindh, J. Chem. Phys. 126, 194106 (2007)
J.A. Berger, L. Reining, F. Sottile, Phys. Rev. B 82, 041103(R) (2010)
J.A. Berger, L. Reining, F. Sottile, Phys. Rev. B 85, 085126 (2012)
P. Umari, G. Stenuit, S. Baroni, Phys. Rev. B 79, 201104(R) (2009)
P. Umari, G. Stenuit, S. Baroni, Phys. Rev. B 81, 115104 (2010)
Author information
Authors and Affiliations
Corresponding author
Additional information
ISSPIC 16 – 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.
Rights and permissions
About this article
Cite this article
Vincendon, M., Dinh, P., Romaniello, P. et al. Photoelectron spectra from full time dependent self-interaction correction. Eur. Phys. J. D 67, 97 (2013). https://doi.org/10.1140/epjd/e2013-30461-7
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjd/e2013-30461-7