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

2009/01/13 by Kino, Hiori, Wagner, Lucas K., Mitas, Lubos
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el)

paper · doi:10.48550/arxiv.0901.1739

Abstract

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.

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