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Advances in Density-Functional Calculations for Materials Modeling

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.
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Contributor : François Dehez Connect in order to contact the contributor
Submitted on : Thursday, March 10, 2022 - 9:48:34 AM
Last modification on : Friday, March 11, 2022 - 3:32:19 AM

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Reinhard Maurer, Christoph Freysoldt, Anthony Reilly, Jan Gerit Brandenburg, Oliver Hofmann, et al.. Advances in Density-Functional Calculations for Materials Modeling. Annual Review of Materials Research, 2019, 49 (1), pp.1-30. ⟨10.1146/annurev-matsci-070218-010143⟩. ⟨hal-03603725⟩



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