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تسجيل مستخدم جديدAccurate and numerically efficient r$^2$SCAN meta-generalized gradient approximation
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تأليف
James W. Furness
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The recently proposed rSCAN functional [J. Chem. Phys. 150, 161101 (2019)] is a regularized form of the SCAN functional [Phys. Rev. Lett. 115, 036402 (2015)] that improves SCANs numerical performance at the expense of breaking constraints known from the exact exchange-correlation functional. We construct a new meta-generalized gradient approximation by restoring exact constraint adherence to rSCAN. The resulting functional maintains rSCANs numerical performance while restoring the transferable accuracy of SCAN.
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