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 journalArticleResearchpeer-review

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 languageEnglish
Pages (from-to)1-30
Number of pages30
JournalAnnual Review of Materials Research
Volume49
DOIs
Publication statusPublished - 1 Jan 2019

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Keywords

  • biological materials
  • Density-functional theory
  • dispersion interactions
  • electronic structure
  • materials modeling
  • molecular crystals

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Maurer, R. J., Freysoldt, C., Reilly, A. M., Brandenburg, J. G., Hofmann, O. T., Björkman, T., ... Tkatchenko, A. (2019). Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research, 49, 1-30. https://doi.org/10.1146/annurev-matsci-070218-010143