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Correct prediction of the behavior of UO2 crystal, which is anantiferromagnet system with strongly-correlated electrons, is possible by usinga modified density functional theory, the DFT+U method. In the context ofDFT+U, the energy of crystal turns out to be a function with several localminima, the so-called meta-stable states, and the lowest energy state amongstthem is identified as the ground state. OMC was a method that were used inDFT+U to determine the ground state. Recently the SMC method was proposed whichalso revealed the multi-minima structure of energy in the DFT+U approach andled to results in good agreement with experiment. In this work, we compare theSMC and OMC results and show that although the ground states of the two methodshave similar energies and geometries, the electronic structures havesignificant differences. Moreover, the energy band gap of SMC is in betteragreement with experiments.

Comparison of SMC and OMC results in determining the ground-state and meta-stable states solutions for UO$_2$ in DFT+U method