Related Experiment Video
Updated: Sep 3, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Local hybrid exchange-correlation with contracted plane wave basis functions
1Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario K7L 3N6, Canada.
Abstract:
Local hybrid exchange-correlation (LH XC) functionals incorporate position-dependent exact exchange but are often limited by computational cost and self-consistent field (SCF) convergence challenges. In this study, we examine the performance of a testbed LH XC functional within the contracted plane wave basis function framework, which enables the evaluation of the exact exchange energy density with minimal additional overhead. Calculations on diamond supercells show that SCF convergence is robust and that the cost of forming the non-local contributions is approximately twice that of analogous global hybrid calculations. When combined within a practical SCF optimization protocol, the results indicate that calculations using LH XC functionals incur only a modest increase in total cost relative to those using global hybrid functionals, demonstrating that this approach is computationally viable.
Related Concept Videos
Hybridization of Atomic Orbitals I
Hybridization of Atomic Orbitals II
Valence Bond Theory and Hybridized Orbitals
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
¹H NMR: Long-Range Coupling
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
2D NMR: Overview of Heteronuclear Correlation Techniques

