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- W3202198101 abstract "The strongly constrained and appropriately normed (SCAN) meta-GGA exchange-correlation functional [Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange-correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional's efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r2SCAN) [Furness et al., J. Phys. Chem. Lett. 11, 8208 (2020)], that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r2SCAN, and r4SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r2SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r4SCAN does." @default.
- W3202198101 created "2021-10-11" @default.
- W3202198101 creator A5014987686 @default.
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- W3202198101 creator A5064126411 @default.
- W3202198101 creator A5065000056 @default.
- W3202198101 creator A5069057216 @default.
- W3202198101 date "2022-01-19" @default.
- W3202198101 modified "2023-10-02" @default.
- W3202198101 title "Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals" @default.
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- W3202198101 doi "https://doi.org/10.1063/5.0073623" @default.