Tobias Schmidt
University of Bayreuth
9 Papers
137 Citations
Tobias Schmidt is an academic researcher from University of Bayreuth. The author has contributed to research in topics: Hybrid functional & Kohn–Sham equations. The author has an hindex of 8, co-authored 9 publications.
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Papers
A self-interaction-free local hybrid functional: accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues.
TL;DR: In this paper, a new approximation for the exchange correlation energy of Kohn-Sham density functional theory is presented and tested for a set of atoms and small molecules, which can be achieved by proper optimization of the free parameter in the functional, along with an improvement in dissociation energy curves.
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One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
TL;DR: It is suggested that the nature and consequences of one-electron self-interaction and some of the strategies for its correction need to be reconsidered and the ratio of the von Weizsäcker kinetic energy density to the (positive) Kohn-Sham kinetic energydensity, τW/τ, can fail to approach its expected value in the vicinity of orbital nodal planes.
One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation
TL;DR: In this paper, the von Weizsacker kinetic energy density and the Kohn-Sham exchange correlation potential are compared in the vicinity of the orbital nodal planes and it is shown that a one-electron self-interaction-free energy does not necessarily lead to the correct long-range potential.
The Influence of One-Electron Self-Interaction on d-Electrons
Tobias Schmidt,Stephan Kümmel +1 more
- 06 Sep 2016
TL;DR: For both global and local hybrids alike, the intrinsic amount of exact exchange plays the dominant role in counteracting electronic self-interaction, whereas being formally free from one-electron self-Interaction seems to be of lesser importance.
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Effect of ensemble generalization on the highest-occupied Kohn-Sham eigenvalue
TL;DR: In this paper, the ensemble generalization procedure proposed in Phys. Rev. 110, 126403 (2013) was applied to the prediction of the ionization potential via the highest occupied Kohn-Sham eigenvalue.
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