In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

We review oxygen K-edge X-ray absorption spectra of both molecules and solids. We start
with an overview of the main experimental aspects of oxygen K-edge X-ray absorption …

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 …

Electronic structure calculations have become an indispensable tool in many areas of
materials science and quantum chemistry. Even though the Kohn–Sham formulation of the …

BerkeleyGW is a massively parallel computational package for electron excited-state
properties that is based on the many-body perturbation theory employing the ab initio GW …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

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

We report on unprecedentedly large-scale density-functional calculations that clarify atomic
and electronic structures of twisted bilayer graphene (BLG). We find the existence of the …