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Multi-orbital non-crossing approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag(100)

AuthorsKorytár, Richard ; Lorente, Nicolás
Issue Date2011
PublisherInstitute of Physics Publishing
CitationJournal of Physics: Condensed Matter 23(35): 355009 (2011)
AbstractWe have developed a multi-orbital approach to compute the electronic structure of a quantum impurity using the non-crossing approximation. The calculation starts with a mean-field evaluation of the system's electronic structure using a standard quantum chemistry code; here we use density functional theory (DFT). We transformed the one-electron structure into an impurity Hamiltonian by using maximally localized Wannier functions. Hence, we have developed a method to study the Kondo effect in systems based on an initial one-electron calculation. We have applied our methodology to a copper phthalocyanine molecule chemisorbed on Ag(100), and we have described its spectral function for three different cases where the molecule presents a single spin or two spins with ferro- and anti-ferromagnetic exchange couplings. We find that the use of broken-symmetry mean-field theories such as Kohn–Sham DFT cannot deal with the complexity of the spin of open-shell molecules on metal surfaces and extra modeling is needed.
Description13 páginas, 7 figuras, 1 tabla.-- El pdf del artículo es la versión pre-print: arXiv:1102.1667v2
Publisher version (URL)http://dx.doi.org/10.1088/0953-8984/23/35/355009
Appears in Collections:(CIN2) Artículos
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