Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

Fast All-Electron Hybrid Functionals and Their Application to Rare-Earth Iron Garnets

Virtual materials design requires not only the simulation of a huge number of systems, but also of systems with ever larger sizes and through increasingly accurate models of the electronic structure. These can be provided by density functional theory (DFT) using not only simple local approximations...

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Bibliographic Details
Main Authors: Matthias Redies, Gregor Michalicek, Juba Bouaziz, Christian Terboven, Matthias S. Müller, Stefan Blügel , Daniel Wortmann
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-03-01
Series:Frontiers in Materials
Subjects:
Density Functional Theory (DFT)
Rare-Earth Iron Garnets
High-Performance Computing (HPC)
PBE0
Hybrid Functionals
YIG
Online Access:https://www.frontiersin.org/articles/10.3389/fmats.2022.851458/full

Internet

https://www.frontiersin.org/articles/10.3389/fmats.2022.851458/full

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