Quantum Monte Carlo study of MnO solid

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dc.creatorLee, Ji-Woo
dc.creatorMitas, Lubos
dc.creatorWagner, Lucas K.
dc.date2004-11-10
dc.date2004-11-10
dc.date.accessioned2026-07-07T03:01:59Z
dc.date.available2026-07-07T03:01:59Z
dc.descriptionElectronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron correlation is recovered by the fixed-node QMC. The correlation effects are significant and QMC estimations of the gap and cohesion show a very good agreement with experiment. Comparison with hybrid functional results points out the importance of the exact exchange for improvement of the Density Functional description of transition metal oxide systems.
dc.description4 pages, 2 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0411247
dc.identifierhttp://arxiv.org/abs/cond-mat/0411247
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/25244
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleQuantum Monte Carlo study of MnO solid
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