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 |
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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. |