Details
| Originalsprache | Englisch |
|---|---|
| Seiten (von - bis) | 143-146 |
| Seitenumfang | 4 |
| Fachzeitschrift | Chemical Physics |
| Jahrgang | 391 |
| Ausgabenummer | 1 |
| Publikationsstatus | Veröffentlicht - 13 Feb. 2011 |
Abstract
It has recently been shown by Thiele et al. [M. Thiele, E. K. U. Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004] that the exact adiabatic approximation in time-dependent density functional theory gives a good description of non-sequential double ionization in the one-dimensional helium atom. In this paper, we propose an adiabatic approximation based on the inversion of ground-state spin-density functional theory and apply it to several model systems. We demonstrate that our approach reproduces the derivative discontinuity and yields correlation potentials close to the exact correlation potentials for a strong-field ionization process as well as for the 1D H 2 and LiH molecules at large internuclear distance.
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in: Chemical Physics, Jahrgang 391, Nr. 1, 13.02.2011, S. 143-146.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Adiabatic approximation within time-dependent density functional theory using inversion of the ground-state spin-density Kohn-Sham formalism
AU - Dreissigacker, Ingo
AU - Lein, Manfred
N1 - Funding Information: We thank the Deutsche Forschungsgemeinschaft for funding the Centre for Quantum Engineering and Space–Time Research (QUEST). Copyright: Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/2/13
Y1 - 2011/2/13
N2 - It has recently been shown by Thiele et al. [M. Thiele, E. K. U. Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004] that the exact adiabatic approximation in time-dependent density functional theory gives a good description of non-sequential double ionization in the one-dimensional helium atom. In this paper, we propose an adiabatic approximation based on the inversion of ground-state spin-density functional theory and apply it to several model systems. We demonstrate that our approach reproduces the derivative discontinuity and yields correlation potentials close to the exact correlation potentials for a strong-field ionization process as well as for the 1D H 2 and LiH molecules at large internuclear distance.
AB - It has recently been shown by Thiele et al. [M. Thiele, E. K. U. Gross, S. Kümmel, Phys. Rev. Lett. 100 (2008) 153004] that the exact adiabatic approximation in time-dependent density functional theory gives a good description of non-sequential double ionization in the one-dimensional helium atom. In this paper, we propose an adiabatic approximation based on the inversion of ground-state spin-density functional theory and apply it to several model systems. We demonstrate that our approach reproduces the derivative discontinuity and yields correlation potentials close to the exact correlation potentials for a strong-field ionization process as well as for the 1D H 2 and LiH molecules at large internuclear distance.
KW - Adiabatic approximation
KW - Derivative discontinuity
KW - Inversion problem
KW - Strong-field ionization
KW - Time-dependent density functional theory
UR - http://www.scopus.com/inward/record.url?scp=82255186657&partnerID=8YFLogxK
U2 - 10.1016/j.chemphys.2011.02.009
DO - 10.1016/j.chemphys.2011.02.009
M3 - Article
AN - SCOPUS:82255186657
VL - 391
SP - 143
EP - 146
JO - Chemical Physics
JF - Chemical Physics
SN - 0301-0104
IS - 1
ER -