Quantum Monte Carlo study of MnO solid

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Electronic 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.
4 pages, 2 figures

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Strongly Correlated Electrons, Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/25244

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0411247
 http://arxiv.org/abs/cond-mat/0411247

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arXiv