Reference : Advances in Density-Functional Calculations for Materials Modeling
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Physics and Materials Science; Computational Sciences
Advances in Density-Functional Calculations for Materials Modeling
Maurer, Reinhard []
Freysoldt, Christoph []
Reilly, Anthony []
Brandenburg, Jan Gerit []
Hofmann, Oliver []
Björkman, Torbjörn []
Lebègue, Sébastien []
Tkatchenko, Alexandre mailto [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Annual Review of Materials Research
Annual Reviews
United States
[en] 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.

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