Advances in density-functional calculations for materials modeling

During the past two decades, density-functional (DF) theory has evolved from niche applications to simple solid-state materials, becoming a workhorse method for studying a wide range of phenomena in a variety of system classes throughout physics, chemistry, biology, and materials science. Here, we review the recent advances in DF calculations for materials modeling, giving a classification of modern DF-based methods when viewed from the materials modeling perspective. While the progress has been very substantial, many challenges remain on the way to achieve consensus on a set of universally applicable DF-based methods for materials modeling. Hence, we focus on recent successes and remaining challenges in DF calculations for modeling hard solids, molecular and biological matter, low-dimensional materials, and hybrid organic-inorganic materials