تقرير
GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals
| العنوان: | GGA-Level Subsystem DFT Achieves Sub-kcal/mol Accuracy Intermolecular Interactions by Mimicking Nonlocal Functionals |
|---|---|
| المؤلفون: | Shao, Xuecheng, Mi, Wenhui, Pavanello, Michele |
| سنة النشر: | 2021 |
| المجموعة: | Condensed Matter Physics (Other) Quantum Physics |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Chemical Physics, Physics - Computational Physics, Quantum Physics |
| الوصف: | 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. |
| نوع الوثيقة: | Working Paper |
| URL الوصول: | http://arxiv.org/abs/2103.15922 |
| رقم الأكسشن: | edsarx.2103.15922 |
| قاعدة البيانات: | arXiv |
| الوصف غير متاح. |