TY - JOUR
T1 - Advances in Density-Functional Calculations for Materials Modeling
AU - Maurer, Reinhard J.
AU - Freysoldt, Christoph
AU - Reilly, Anthony M.
AU - Brandenburg, Jan Gerit
AU - Hofmann, Oliver T.
AU - Björkman, Torbjörn
AU - Lebègue, Sébastien
AU - Tkatchenko, Alexandre
PY - 2019/1/1
Y1 - 2019/1/1
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.
KW - biological materials
KW - Density-functional theory
KW - dispersion interactions
KW - electronic structure
KW - materials modeling
KW - molecular crystals
UR - http://www.scopus.com/inward/record.url?scp=85068328830&partnerID=8YFLogxK
U2 - 10.1146/annurev-matsci-070218-010143
DO - 10.1146/annurev-matsci-070218-010143
M3 - Article
AN - SCOPUS:85068328830
SN - 1531-7331
VL - 49
SP - 1
EP - 30
JO - Annual Review of Materials Research
JF - Annual Review of Materials Research
ER -