Theoretical study of electronic and atomic structures of (MnO)n

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dc.creatorKino, Hiori
dc.creatorWagner, Lucas K.
dc.creatorMitas, Lubos
dc.date2009-01-13
dc.date.accessioned2026-07-07T12:28:54Z
dc.date.available2026-07-07T12:28:54Z
dc.descriptionWe calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare these results and discuss the accuracy of the exchange-correlation functionals.
dc.description11 pages
dc.identifierhttps://arxiv.org/abs/0901.1739
dc.identifierhttp://arxiv.org/abs/0901.1739
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/215701
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleTheoretical study of electronic and atomic structures of (MnO)n
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