Advances in Density-Functional Calculations for Materials Modeling

Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, Alexandre Tkatchenko

Forskningsoutput: TidskriftsbidragÖversiktsartikelPeer review

86 Citeringar (Scopus)

Sammanfattning

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.

OriginalspråkOdefinierat/okänt
Sidor (från-till)1–30
TidskriftAnnual Review of Materials Research
Volym49
DOI
StatusPublicerad - 2019
MoE-publikationstypA2 Granska artikel i en vetenskaplig tidskrift

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