Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

Density functional calculations for the electronic conductance of single molecules are now
common. We examine the methodology from a rigorous point of view, discussing where it …

We present novel methods implemented within the non-equilibrium Green function code
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

Molecular junctions, where single molecules are bound to metal or semiconductor
electrodes, represent a unique architecture to investigate molecules in a distinct …

We present a computationally tractable scheme of time-dependent transport phenomena
within open-boundary time-dependent density functional theory. Within this approach all the …

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …

We propose a time-dependent many-body approach to study the short-time dynamics of
correlated electrons in quantum transport through nanoscale systems contacted to metallic …

With our proof of the holographic electron density theorem for time-dependent systems, a
first-principles method for any open electronic system is established. By introducing the self …

We present real-time density functional calculations of finite-bias conductance in a
polyacetylene molecular wire. Our approach is based on a novel, efficient method for …