Themed collection Density functional theory and its applications

This themed collection is published in conjunction with the 15th International Conference on Density Functional Theory and its Applications.

Manifestations of the derivative discontinuity of the energy in density functional theory are demonstrated in simple systems in chemistry and physics.

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals.

The single-orbital-indicator τ_W/τ does not properly detect all one-orbital-regions.

We present a representative panel of TD-DFT applications in the colour chemistry field.

M05/6-311+G(2d,p) calculations reveal the role of ion pairs in the conversion of (CH₃)₃SCl as a function of solvent's permittivity.

A ligand field density functional theory model for two-open-shell f and d electrons.

The atomic linear response function and its spin density analogue in a spin polarized conceptual density functional theory context.

Electrides are a unique class of ionic solids in which the anions are stoichiometrically replaced by electrons localised within the crystal voids. A systematic investigation of their electronic structure is conducted using density-functional theory.

Mixed QTAIM-DFT energetic descriptors are powerful tools to characterize intramolecular bonds.

The strong-interaction limit of DFT provides an exchange–correlation potential that is able to describe strong correlation in 1D model chemical systems.

Two different density scaling approaches are compared and their prospects for use in functional development are reviewed.

The adequacy of representative density functional approximations for reactions including heavy elements is tested.

We have performed the first density-functional theory study on the polarizability of fullerene [2+2]-dimers (C_n)₂ (n = 20, 24, 30, 36, 50, and 70) and shown that the exaltation of polarizability is typical for all the members of the fullerenes family.

The mechanisms of the ortho-hydroxylation reaction of benzoic acid with two iron-oxo species have been explored, highlighting the importance of ligand design to achieve greater reactivity for these species.

A new canonical MO calculation approach (right) based on DFT for large systems is proposed. The approach leads to high computation efficiency in massively distributed memory parallel computers.

A comprehensive study of the photochromic diarylethene CMTE is presented, including optical absorption, perceived color, refractive index, and reaction dynamics with non-adiabatic ab initio molecular dynamics.

Experimental phosphorescent lifetimes for various organometallic complexes are well reproduced by spin–orbit coupling TDDFT calculations with a continuum solvation model.

The polymorph-dependent luminescence of 6CN-HPIP in the solid state was computationally examined using the fragment molecular orbital method.

Adiabatic TDDFT fails for time-resolved charge-transfer in a simple model, even when linear response spectra is accurate.

The influence of substituents, Jahn–Teller distortions, and transition-metals on the spin-state preferences of scorpionate complexes through (multi-determinant) density functional theory.

Which functional is best suit to calculate Js in lanthanide–radical pairs?

We test a range of building blocks and connectivity for the construction of electroactive metal–organic frameworks.

Fine-tuning of the molecular topology and macrocyclic aromaticity of N-fused pentaphyrins by changing the number of π electrons and meso-substituents.

Electron transport in an h-SiB monolayer subject to an external bias of 1 V.

Sensitivity of DFT spin-state energetics to exact exchange is rooted in the description of metal–ligand bonding.

In addition, the photo-electrochemical water-splitting process (i.e., generation of H₂ and O₂) on the electrode–water interface has been verified experimentally in the presence of simulated sunlight (pictured).

Different dispersion correction parameters are required to describe the interaction when the molecule is in an excited Rydberg state.

Reaction force and reaction flux fragmentation allow us to identify the specific electronic events that take place along the reaction coordinate.

Transition metal complexes, typically Ru-based complexes, are the most efficient dyes used in dye-sensitized solar cells.

The essential aspects of zero-temperature grand- canonical ensemble density-functional theory are reviewed and used to highlight the assumption of symmetry between electron addition and subtraction that underlies the corrected Koopmans approach of Tozer and De Proft (TDP) for computing electron affinities.

The sTDA method is extended to range-separated hybrid density functionals to compute both CT and valence excitations in very large molecular systems with good accuracy.