TY - JOUR
T1 - Advances in Density-Functional Calculations for Materials Modeling
AU - Maurer, Reinhard J.
AU - Freysoldt, Christoph
AU - Reilly, Anthony M.
AU - Gerit Brandenburg, Jan
AU - Hofmann, Oliver T.
AU - Björkman, Torbjörn
AU - Lebègue, Sébastien
AU - Tkatchenko, Alexandre
N1 - fysik
No open access is permitted for accepted version. EK 8/6/2020.
PY - 2019
Y1 - 2019
N2 - During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become 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 progress has been very substantial, many challenges remain on the way to achieving 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.
AB - During the past two decades, density-functional (DF) theory has evolved from niche applications for simple solid-state materials to become 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 progress has been very substantial, many challenges remain on the way to achieving 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.
U2 - 10.1146/annurev-matsci-070218-010143
DO - 10.1146/annurev-matsci-070218-010143
M3 - Översiktsartikel
SN - 1531-7331
VL - 49
SP - 1
EP - 30
JO - Annual Review of Materials Research
JF - Annual Review of Materials Research
ER -