期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 17, 期 6, 页码 3455-3461出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c00283
关键词
-
资金
- National Science Foundation [CHE-1553993, OAC1931473]
The key feature of nonlocal kinetic energy functionals is their ability to reduce to specific functionals in regions of high density and low-density/high reduced density gradient. A new GGA nonadditive kinetic energy functional successfully simulates and reproduces the interaction energies of weakly interacting dimers, with a mean absolute deviation well below 1 kcal/mol.
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 Weizsacker functional in the region of low-density/high reduced 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. Crucially, this functional depends on the inter-subsystem density overlap. 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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据