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Correlated electrons step by step: itinerant-to-localized transition of fe impurities in free-electron metal hosts.
Carbone C, Veronese M, Moras P, Gardonio S, Grazioli C, Zhou PH, Rader O, Varykhalov A, Krull C, Balashov T, Mugarza A, Gambardella P, Lebègue S, Eriksson O, Katsnelson MI, Lichtenstein AI. Carbone C, et al. Among authors: lebegue s. Phys Rev Lett. 2010 Mar 19;104(11):117601. doi: 10.1103/PhysRevLett.104.117601. Epub 2010 Mar 15. Phys Rev Lett. 2010. PMID: 20366500 Free article.
Huge excitonic effects in layered hexagonal boron nitride.
Arnaud B, Lebègue S, Rabiller P, Alouani M. Arnaud B, et al. Among authors: lebegue s. Phys Rev Lett. 2006 Jan 20;96(2):026402. doi: 10.1103/PhysRevLett.96.026402. Epub 2006 Jan 18. Phys Rev Lett. 2006. PMID: 16486604
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning.
Bučko T, Lebègue S, Ángyán JG, Hafner J. Bučko T, et al. Among authors: lebegue s. J Chem Phys. 2014 Jul 21;141(3):034114. doi: 10.1063/1.4890003. J Chem Phys. 2014. PMID: 25053308
Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to density-functional theory can be extended to ionic systems if the Hirshfeld method for estimating effective volumes and charges of atoms in molec …
Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS) method for calculating dispersion corrections to densi …
89 results