، صفحه 0-0 (1) اصل مقاله (309.53 K)

عنوان دوره: اولین دوره بین المللی و بیست و هشتمین دوره ملی (1400)

Mahmoud Payami Shabestar

It turns out that in the ground state of some systems, the symmetry of some property is broken. It has already been shown that the energy functional of a strongly-correlated electron system is a multi-minima function of the input parameters. The methods already introduced to single out the ground state among the local minima set, are not able to determine all such minima states and thereby one may lose the “true” ground state of the system and identify a false minimum as the ground state which may have quite different properties. In this work, we introduce a simple and straight-forward method of SMC to find the ground state as well as the meta-stable states of 1k-order anti-ferromagnetic configuration of UO2 .

Symmetry-Breaking؛ DFT+U؛ Ground State؛ Meta-Stable State

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