Related Experiment Video
Updated: Oct 4, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
A general justification for hybrid functionals in DFT by means of linear response theory
Eduardo V Ludeña1, F Javier Torres2,3, Luis Rincón3
1Laboratorio de Físico-Química Teórica de Materiales, Centro de Química, IVIC, Apartado 21827, Caracas 1020 A, Venezuela.
Abstract:
In the present work, resorting to linear response theory, we examine the plausibility of postulating Kohn-Sham (KS)-type equations which contain, by definition, an effective hybrid potential made up by some arbitrary mixture of local and non-local terms. In this way a general justification for the construction of hybrid functionals is provided without resorting to arguments based on the adiabatic connection, the generalized KS theory or the Levy's constrained search (or its variations). In particular, we examine the cases of single-hybrid functionals, derived from non-local exchange and of double-hybrid functionals, emerging from non-local second-order expressions obtained from the KS perturbation theory. A further generalization for higher-order hybrid functionals is also included.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
Linear Approximation in Frequency Domain
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
Resonance and Hybrid Structures
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Hybridization of Atomic Orbitals I
Hybridization of Atomic Orbitals II
Linear Circuits
Resonance