Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the …

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 …

Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

This is a comprehensive review of the strong-interaction limit of density functional theory. It
covers the derivation of the limiting strictly correlated electrons (SCE) functional from exact …

The central quantity of density functional theory is the so-called exchange–correlation
functional. This quantity encompasses all non-trivial many-body effects of the ground-state …

We train a neural network as the universal exchange–correlation functional of density-
functional theory that simultaneously reproduces both the exact exchange–correlation …

The accuracy of density-functional theory (DFT) calculations is ultimately determined by the
quality of the underlying approximate functionals, namely the exchange-correlation …

Using a one-dimensional model, we explore the ability of machine learning to approximate
the non-interacting kinetic energy density functional of diatomics. This nonlinear …

Molecular absorption and photoelectron spectra can be efficiently predicted with real‐time
time‐dependent density functional theory. We show herein how these techniques can be …

We present a time-dependent density-functional method able to describe the photoelectron
spectrum of atoms and molecules when excited by laser pulses. This computationally …