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

2026-07-072026-07-07http://salesiana.dossiersoluciones.com/handle/123456789/215701We 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 pagesMaterials ScienceStrongly Correlated ElectronsTheoretical study of electronic and atomic structures of (MnO)ntext