Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 21, Pages -Publisher
AIP Publishing
DOI: 10.1063/5.0047628
Keywords
-
Funding
- Alexander von Humboldt foundation
- JSPS through KAKENHI [JP18K14184]
- Element Strategy Initiative from the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan [JPMXP0112101003]
Ask authors/readers for more resources
In this study, a non-empirical scheme is proposed to derive new RSF models based on a detailed scaling analysis and short-range expansion, which are then evaluated with optimized parameters to enhance the flexibility of LRSH approach.
Locally range-separated hybrid (LRSH) functionals feature a real-space-dependent range separation function (RSF) instead of a system-independent range-separation parameter, which thus enables a more flexible admixture of exact exchange than conventional range-separated hybrid functionals. In particular, the development of suitable RSF models and exploring the capabilities of the LRSH approach, in general, are tasks that require further investigations and will be addressed in this work. We propose a non-empirical scheme based on a detailed scaling analysis with respect to a uniform coordinate scaling and on a short-range expansion of the range-separated exchange energy density to derive new RSF models from a gradient expansion of the exchange energy density. After optimizing a small set of empirical parameters introduced to enhance their flexibility, the resulting second- and fourth-order RSFs are evaluated with respect to atomic exchange energies, atomization energies, and transition barrier heights.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available