Related Experiment Video
Updated: Aug 29, 2025

Reliable Mechanochemistry: Protocols for Reproducible Outcomes of Neat and Liquid Assisted Ball-mill Grinding Experiments
Published on: January 23, 2018
What is the optimal mGGA exchange functional for solids?
Péter Kovács1, Fabien Tran1, Peter Blaha1
1Institute of Materials Chemistry, Technical University of Vienna, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
Abstract:
The space of generalized gradient approximation (GGA) and meta-GGA (mGGA) exchange approximations is systematically explored by training 25 new functionals to produce accurate lattice parameter, cohesive energy, and bandgap predictions. The trained functionals are used to reproduce exact constraints in a data-driven way and to understand the accuracy trade-off between the mentioned properties. The functionals are compared to notable mGGA functionals to analyze how changes in the enhancement factor maps influence the accuracy of predictions. Some of the trained functionals are found to perform on par with specialized functionals for bandgaps, while outperforming them on the other two properties. The error surface of our trained functionals can serve as a soft-limit of what mGGA functionals can achieve.
More Related Videos
08:55Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
04:51Author Spotlight: Functionalizing Metal-Organic Frameworks: Advancements, Challenges, and the Power of Post-Synthetic Ligand Exchange
Published on: June 23, 2023
Related Concept Videos
Ion Exchange
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
Molecular and Ionic Solids
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
Network Covalent Solids
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
Homogeneous Equilibria for Gaseous Reactions
For gas-phase reactions, the equilibrium constant may be expressed in terms of either the molar concentrations (Kc) or partial pressures (Kp) of the reactants and products. A relation between these two K values may be simply derived from the ideal gas equation and the definition of molarity. According to the ideal gas equation:
Recrystallization: Solid–Solution Equilibria