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arXiv · 2103.15922

GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals

Xuecheng Shao·Wenhui Mi·Michele Pavanello
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Abstract

The key feature of nonlocal kinetic energy functionals is their ability to reduce to the Thomas-Fermi functional in the regions of high density and to the von Weizs\"acker functional in the region of low density/high density gradient. This behavior is crucial when these functionals are employed in subsystem DFT simulations to approximate the nonadditive kinetic energy. We propose a GGA nonadditive kinetic energy functional which mimics the good behavior of nonlocal functionals retaining the computational complexity of typical semilocal functionals. The new functional reproduces Kohn-Sham DFT and benchmark CCSD(T) interaction energies of weakly interacting dimers in the S22-5 and S66 test sets with a mean absolute deviation well below 1 kcal/mol.

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Xuecheng Shao, Wenhui Mi, Michele Pavanello. 2021-03-29. GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals. https://arxiv.org/abs/2103.15922

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