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Showing 1 to 1 of 1 for “"Sjálforkuleiðrétting"”.
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Implementation and reassessment of the Perdew-Zunger self-interaction correction
Density functional theory (DFT) using semi-local functional approximations can describe many chemical properties to high accuracy, but in some cases large and even qualitative errors emerge. Some of these errors are ascribed to an unphysical interaction of each electron with itself, which is …