We present inq, a new implementation of density functional theory (DFT) and time-
dependent DFT (TDDFT) written from scratch to work on graphic processing units (GPUs) …

We discuss the application of graphical processing units (GPUs) to accelerate real-space
density functional theory (DFT) calculations. To make our implementation efficient, we have …

There have been many significant advances in time-dependent density functional theory
over recent years, both in enlightening the fundamental theoretical basis of the theory, as …

We report a high-performance multi graphics processing unit (GPU) implementation of the
Kohn–Sham time-dependent density functional theory (TDDFT) within the Tamm–Dancoff …

Real-time time-dependent density functional theory (rt-TDDFT) with hybrid exchange-
correlation functional has wide-ranging applications in chemistry and material science …

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 …

Density-functional theory (DFT) has become the major workhorse of modern computational
chemistry and materials science thanks to tremendous progress in methodological …

The properties of materials depend heavily on their atomistic structure; knowledge of the
possible stable atomic configurations that define a material is required to understand the …

Density functional theory (DFT) has become ubiquitous for chemical applications in research
and in education. The exact functional at the foundation of DFT is unfortunately unknown …

High-throughput density functional theory (DFT) has been widely utilized to study a variety of
materials and molecular properties. However, its application to complex molecular systems …