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arXiv · 1301.5808

Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form

E. Fabiano·L. A. Constantin·F. Della Sala
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Abstract

We review the performance of the PBEint GGA functional (Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different well established benchmarks for energetic and structural properties of molecular and solid-state systems as well as model systems and newly developed benchmark sets for dipole moments and metal-molecule interactions. We find that PBEint and hPBEint (with 16.67% Hartree-Fock exchange) yield the overall best performance, working well for most of the considered properties and systems and showing a balanced behavior for different problems. In particular, due to their well-balanced accuracy, they perform well for the description of hybrid metal-molecule interfaces.

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E. Fabiano, L. A. Constantin, F. Della Sala. 2013-01-24. Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form. https://doi.org/10.1002/qua.24042

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