GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
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.
Cite
@article{arxiv.2103.15922,
title = {GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals},
author = {Xuecheng Shao and Wenhui Mi and Michele Pavanello},
journal= {arXiv preprint arXiv:2103.15922},
year = {2021}
}