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Journal Articles Annual Review of Materials Research Year : 2019

Advances in Density-Functional Calculations for Materials Modeling


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.

Dates and versions

hal-03603725 , version 1 (10-03-2022)



Reinhard Maurer, Christoph Freysoldt, Anthony Reilly, Jan Gerit Brandenburg, Oliver Hofmann, et al.. Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research, 2019, 49 (1), pp.1-30. ⟨10.1146/annurev-matsci-070218-010143⟩. ⟨hal-03603725⟩
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