The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …

Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

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 …

Strong light–matter coupling provides a promising path for the control of quantum matter
where the latter is routinely described from first principles. However, combining the …

Understanding the fate of an electronically excited molecule constitutes an important task for
theoretical chemistry, and practical implications range from the interpretation of atto‐and …

We propose an orbital exchange-correlation functional for applying time-dependent density
functional theory to many-electron systems coupled to cavity photons. The time nonlocal …

Time-dependent density functional theory (TDDFT) is a formally exact approach to the time-
dependent electronic many-body problem which is widely used for calculating excitation …

We present a method for accelerating the computation of UV–visible and X-ray absorption
spectra in large molecular systems using real-time time-dependent density functional theory …

We construct the exact exchange-correlation potential of time-dependent density-functional
theory and the approximation to it that is adiabatic but exact otherwise. For the strong-field …