Meta-GGA that describes weak interactions in addition to bond energies and band gaps

Titelangaben

Lebeda, Timo ; Kümmel, Stephan:
Meta-GGA that describes weak interactions in addition to bond energies and band gaps.
In: Physical Review B. Bd. 111 (2025) . - 155133.
ISSN 2469-9969
DOI der Verlagsversion: https://doi.org/10.1103/PhysRevB.111.155133

Volltext

	Format: PDF Name: PhysRevB.111.155133.pdf Version: Veröffentlichte Version Verfügbar mit der Lizenz Creative Commons BY 4.0: Namensnennung
	Download (839kB)

Abstract

We show that the recently proposed Lebeda-Aschebrock-Kümmel (LAK) meta-generalized gradient approximation, the accuracy of which was previously established for atomization energies, bond lengths, and band gaps, also captures weak interactions near equilibrium without a dispersion correction. We discuss how this is achieved. Furthermore, we show that among the semilocal cost pure functionals, LAK is the one that reaches the highest accuracy for the large GMTKN55 database for general thermochemistry and kinetics. Next, we explain the design strategy of enhancement factor engineering. Its key idea is to complement exact constraints with construction principles. Finally, we discuss areas of research in which the use of LAK may offer advantages over existing functionals.