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

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

2009-01-13

arxiv.org/abs/0901.1739v1

Physics

Condensed Matter

Materials Science

11 pages

Scientific paper

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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