[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.
Disciplines :
Physics
Author, co-author :
Maurer, Reinhard
Freysoldt, Christoph
Reilly, Anthony
Brandenburg, Jan Gerit
Hofmann, Oliver
Björkman, Torbjörn
Lebègue, Sébastien
TKATCHENKO, Alexandre ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
External co-authors :
yes
Language :
English
Title :
Advances in Density-Functional Calculations for Materials Modeling
Publication date :
01 July 2019
Journal title :
Annual Review of Materials Research
ISSN :
1531-7331
eISSN :
1545-4118
Publisher :
Annual Reviews, United States
Volume :
49
Pages :
1
Peer reviewed :
Peer Reviewed verified by ORBi
Focus Area :
Physics and Materials Science Computational Sciences
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