Journal article
Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.1
The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745-3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. In this work, we exploit its properties to construct local hybrid exchange-correlation functionals aiming at balanced reduction of the self-interaction error.
We show that DORI can successfully replace the ratio of the von Weizsäcker and exact positive-definite kinetic energy densities, which is commonly used in mixing functions of local hybrids. Additionally, we introduce several semi-empirical parameters to control the local and global admixture of exact exchange.
The most promising of our local hybrids clearly outperforms the underlying semi-local functionals as well as their global hybrids.
| Language: | English |
|---|---|
| Publisher: | AIP Publishing LLC |
| Year: | 2015 |
| Pages: | 074112 |
| ISSN: | 10897690 and 00219606 |
| Types: | Journal article |
| DOI: | 10.1063/1.4908148 |
| ORCIDs: | de Silva, Piotr |
