Related Experiment Video
Updated: Feb 4, 2026

Harvesting Solar Energy by Means of Charge-Separating Nanocrystals and Their Solids
Published on: August 23, 2012
Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids
Fabien Tran1, Péter Kovács1, Leila Kalantari1
1Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.
Abstract:
A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to exchange-correlation functionals of the meta-generalized gradient approximation (MGGA) can lead to important changes in the results for molecular properties. For the present work, the deorbitalization of MGGA functionals is further investigated by considering various properties of solids. It is shown that depending on the MGGA, common orbital-free approximations to the kinetic-energy density can be sufficiently accurate for the lattice constant, bulk modulus, and cohesive energy. For the bandgap, calculated with the modified Becke-Johnson MGGA potential, the deorbitalization has a larger impact on the results.
More Related Videos
07:38Functional Characterization of Na+/H+ Exchangers of Intracellular Compartments Using Proton-killing Selection to Express Them at the Plasma Membrane
Published on: March 30, 2015
10:31Residue-Specific Exchange of Proline by Proline Analogs in Fluorescent Proteins: How "Molecular Surgery" of the Backbone Affects Folding and Stability
Published on: February 3, 2022
Related Concept Videos
The Energies of Atomic Orbitals
Kinetic Energy
Kinetic Molecular Theory: Molecular Velocities, Temperature, and Kinetic Energy
Basic Postulates of Kinetic Molecular Theory: Particle Size, Energy, and Collision
Kinetic Energy - I
Kinetic Energy - II