Gradient-regulated connection-based correction for the PBE exchange: the PBEtrans model

ABSTRACT

A new variant of Perdew–Burke–Ernzerhof (PBE) generalised gradient approximation is here developed and named PBEtrans. Based on a simple gradient-regulated connection, this new exchange density-functional, when combined with the PBE correlation, is able to combine the revPBE and PBE features in describing iono-covalent and weak interactions, respectively. Indeed PBEtrans mixes the performances of both parent density-functionals providing overall better performances.

GRAPHICAL ABSTRACT

KEYWORDS:

• Generalised gradient approximation
• gradient-regulated connection
• PBE-like
• iono-covalent interactions
• weak interactions

Acknowledgments

This paper is dedicated to Andreas Savin whose curiosity for life and science inspired many works and enjoyable discussions.

Disclosure statement

No potential conflict of interest was reported by the authors.