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

TL;DR

This paper evaluates the PBEint GGA functional and its hybrid form, hPBEint, demonstrating their broad applicability and balanced accuracy across molecular, solid-state, and interface systems.

Contribution

It introduces the one-parameter hybrid form hPBEint and systematically assesses its performance across diverse benchmark sets.

Findings

PBEint and hPBEint outperform other functionals in various benchmarks.

They show excellent performance for hybrid metal-molecule interfaces.

Balanced accuracy makes them versatile for different properties.

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.