Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error
2015; American Institute of Physics; Volume: 142; Issue: 7 Linguagem: Inglês
10.1063/1.4908148
ISSN1520-9032
AutoresPiotr de Silva, Clémence Corminbœuf,
Tópico(s)Advanced NMR Techniques and Applications
ResumoThe 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.
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