Advances in Density-Functional Calculations for Materials Modeling

A2 Review article, Literature review, Systematic review

Internal Authors/Editors

Publication Details

List of Authors: Reinhard J. Maurer, Christoph Freysoldt, Anthony M. Reilly, Jan Gerit Brandenburg, Oliver T. Hofmann, Torbjörn Björkman, Sébastien Lebègue, Alexandre Tkatchenko
Publisher: Annual Reviews
Publication year: 2019
Journal: Annual Review of Materials Research
Volume number: 49
Start page: 1
End page: 30


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.

Last updated on 2020-10-07 at 06:46