120 citations · 226 across the 4 of their papers we have counts for
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cond-mat.mtrl-sci2013★ 10 cited
On a Solution of the Self-Interaction Problem in Kohn-Sham Density Functional Theory
M. Däne, A. Gonis, D. M. Nicholson +1
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we…
cond-mat.mtrl-sci2009★ 74 cited
Structural phase transitions and fundamental band gaps of Mg(x)Zn(1-x)O alloys from first principles
I. V. Maznichenko, A. Ernst, M. Bouhassoune +8
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentr…