Abstract
AbstractThe authors of this issue's Editor's Choice (pp. 929–945) present the combination of quasiparticle energy calculations in the G0W0 approximation with DFT calculations in the exact‐exchange (OEPx(cLDA)) approach. Using OEPx(cLDA) instead of LDA or GGA removes the inherent self‐interaction of the latter from the ground state calculation. For ScN (the illustration on the back cover shows the charge density difference (OEPx(cLDA)–LDA)) this gives rise to a more attractive exchange potential and a higher charge density around the nitrogen sites. OEPx(cLDA) thus constitutes a better starting point for band structure calculations in first order perturbation theory using the G0W0 approximation. Combined, OEPx(cLDA) and G0W0 provide a description of the electronic structure that overcomes the deficiencies of LDA based approaches. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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