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Advances in density-functional calculations for materials modeling
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Maurer, Reinhard J., Freysoldt, Christoph, Reilly, Anthony M., Brandenburg, Jan Gerit, Hofmann, Oliver T., Björkman, Torbjörn, Lebegue, Sebastien and Tkatchenko, Alexandre (2019) Advances in density-functional calculations for materials modeling. Annual Review of Materials Research, 49 . pp. 1-30. doi:10.1146/annurev-matsci-070218-010143 ISSN 1531-7331.
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Official URL: http://www.doi.org/10.1146/annurev-matsci-070218-0...
Abstract
During the past two decades, density-functional (DF) theory has evolved from niche applications to simple solid-state materials, becoming 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 the progress has been very substantial, many challenges remain on the way to achieve 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.
Item Type: | Journal Article | |||||||||||||||||||||
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Subjects: | Q Science > Q Science (General) Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Density functionals , Materials science, Solid state chemistry | |||||||||||||||||||||
Journal or Publication Title: | Annual Review of Materials Research | |||||||||||||||||||||
Publisher: | Annual Reviews | |||||||||||||||||||||
ISSN: | 1531-7331 | |||||||||||||||||||||
Official Date: | July 2019 | |||||||||||||||||||||
Dates: |
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Volume: | 49 | |||||||||||||||||||||
Page Range: | pp. 1-30 | |||||||||||||||||||||
DOI: | 10.1146/annurev-matsci-070218-010143 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Reuse Statement (publisher, data, author rights): | Posted with permission from the Annual Review of Materials Research, Volume 49 © 2019 by Annual Reviews, http://www.annualreviews.org. | |||||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||||||||
Date of first compliant deposit: | 1 November 2019 | |||||||||||||||||||||
Date of first compliant Open Access: | 4 November 2019 | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
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