Related Experiment Video
Updated: Dec 24, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Plane wave basis set correction methods for RPA correlation energies
Stefan Riemelmoser1, Merzuk Kaltak2, Georg Kresse1
1Faculty of Physics and Center for Computational Materials Science, University of Vienna, Sensengasse 8/12, A-1090 Vienna, Austria.
Abstract:
Electronic correlation energies from the random-phase approximation converge slowly with respect to the plane wave basis set size. We study the conditions under which a short-range local density functional can be used to account for the basis set incompleteness error. Furthermore, we propose a one-shot extrapolation scheme based on the Lindhard response function of the homogeneous electron gas. The different basis set correction methods are used to calculate equilibrium lattice constants for prototypical solids of different bonding types.
More Related Videos
13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
09:32Resolving Water, Proteins, and Lipids from In Vivo Confocal Raman Spectra of Stratum Corneum through a Chemometric Approach
Published on: September 26, 2019
Related Concept Videos
The Quantum-Mechanical Model of an Atom
Van der Waals Equation
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
π Electron Effects on Chemical Shift: Overview
Wave Parameters
Molecular Orbital Theory I
Hybridization of Atomic Orbitals I