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.
@article{arxiv.0901.1739,
title = {Theoretical study of electronic and atomic structures of (MnO)n},
author = {Hiori Kino and Lucas K. Wagner and Lubos Mitas},
journal= {arXiv preprint arXiv:0901.1739},
year = {2009}
}