Themed collection Time-dependent density-functional theory

The aim of this Themed Issue is to highlight the growing importance of time-dependent density-functional theory.

Time-dependent density-functional theory (TDDFT) can accurately reproduce electron–atom scattering phase shifts.

How the light absorption properties of p-coumaric acid change from vacuum to the photoactive yellow protein within a TDDFT/MM scheme.

This work proposes a class of new nonlocal dynamic exchange–correlation kernels for time dependent current density functional theory.

A method for calculating solid-state properties and fundamental band-gaps has been developed using a generalized Kohn–Sham approach, combining a local density approximation (LDA) functional with a long-range explicit exchange orbital functional.

Time-dependent double-hybrid density functional theory is thoroughly evaluated for its application to organic and large dye molecules.

Using TD-DFT, the substituent effect on the photochemical reactivity of (bisphosphine)(η²-tolane)Pt⁰ complexes is assessed.

A real-time TDDFT simulation of the dissociation of a double quantum well demonstrates a strong influence of discontinuities of the exchange–correlation potential upon change of particle number.

The TDDFT exchange–correlation kernel near an autoionizing resonance arising from a double-excitation has the strong frequency-dependent structure shown.

Double excitations, not included in linear response TDDFT, can be captured with proper frequency dependence in the xc kernel. A common-energy-denominator based derivation of this frequency dependence is given.

We have developed time-dependent current-density functional theory for open quantum systems which uses closed non-interacting auxiliary systems.

Bound states in nano-scale junctions induce non-decaying current oscillations and their occupation strongly depends on the history of the applied potential.

Spontaneous dechlorination from the first excited triplet state is the key initial step in the photodegradation of the non-steroidal anti-inflammatory drug (NSAID) diclofenac.

A TDDFT investigation for non-planar phthalocyanine derivatives as potential photosensitizers in photodynamic therapy.

Ab initio schemes for nonadiabatic electron-nucleus simulation have been developed on the basis of TD-DFT and applied to photo-isomerization dynamics of a formaldimine molecule.

Missing peaks in photoabsorption spectra from adiabatically exact TDDFT are related to double excitations.

TD-DFT used to partition solvent effects on a solvatochromic dye into a direct field effect and an indirect geometry effect.

Excited-state energies calculated from ground-state density functionals via generator coordinates.

Time-dependent current density functional theory is formulated in a form of searching for a constrained extremum of a universal action functional that describes many-body dynamics in the comoving frame.

TDDFT-based molecular dynamics is used to investigate the concerted proton transfer mechanism in 1 : 3 ammonia-bridged complex of 7-hydroxyquinoline molecule. The importance of the nπ* excited state in the tautomerization mechanism is elucidated.

Compared to conventional hybrid functionals, range-separated TDDFT methods give a more consistent picture of absorption and fluorescence in oligothiophene biomarkers.

A TDDFT diagnostic test is illustrated for triazene chromophores and excellent CAM-B3LYP excitations are highlighted.

We calculate, from first principles within the time-dependent density-functional theory framework, the linear response properties of the recently proposed boron fullerenes.

Temporal behaviour of electronic current in a resonant barrier can be easily understood and qualitatively described using the stroboscopic wavepackets.

Formulae for differential cross sections in resonant Raman spectroscopy are presented based on resonant-convergent electric-dipole polarizabilities.

We present a gauge-invariant scheme to calculate the chiroptical response of molecules within TDDFT using either real-time propagation or a frequency-dependent Sternheimer method.

TD-DFT calculations on hydrogenated protonated PAH molecules predict optical transitions in the spectral region of the unidentified diffuse interstellar bands.

The excited state properties of large size molecules in solution can be accurately predicted by quantum mechanical calculations.

We show a comprehensive study of TDDFT and BSE within an all-electron framework for the example of GaAs.

The study reveals the sizable quadratic hyperpolarizabilities of these metal clusters with the unambiguous evidence of direct metal–metal interaction contributions.