197 citations
- Helmholtz-Zentrum Dresden-RossendorfDE168 papers
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Showing 2021 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2021★ 115 cited
A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry
Lenz Fiedler, Karan Shah, Michael Bussmann +1
With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise t…
cond-mat.mtrl-sci2021★ 17 cited
First-principles derivation and properties of density-functional average-atom models
Timothy J. Callow, Stephanie B. Hansen, Eli Kraisler +1
Finite-temperature Kohn--Sham density-functional theory (KS-DFT) is a widely-used method in warm dense matter (WDM) simulations and diagnostics. Unfortunately, full KS-DFT-molecula…
cond-mat.mtrl-sci2021★ 56 cited
Quantum-accurate magneto-elastic predictions with classical spin-lattice dynamics
Svetoslav Nikolov, Mitchell A. Wood, Attila Cangi +5
A data-driven framework is presented for building magneto-elastic machine-learning interatomic potentials (ML-IAPs) for large-scale spin-lattice dynamics simulations. The magneto-e…