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

    Research output: Contribution to journalReview Article or Literature ReviewScientificpeer-review

    41 Citations (Scopus)

    Abstract

    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.

    Original languageUndefined/Unknown
    Pages (from-to)1–30
    JournalAnnual Review of Materials Research
    Volume49
    DOIs
    Publication statusPublished - 2019
    MoE publication typeA2 Review article in a scientific journal

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