Theoretical study of electronic and atomic structures of (MnO)n
classification
❄️ cond-mat.mtrl-sci
cond-mat.str-el
keywords
atomicelectronicexchange-correlationfunctionalsaccuracyaccurateb3lypcalculate
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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.
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