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

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We 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.
11 pages

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Materials Science, Strongly Correlated Electrons

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http://salesiana.dossiersoluciones.com/handle/123456789/215701

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/0901.1739
 http://arxiv.org/abs/0901.1739

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arXiv