197 citations
- Helmholtz-Zentrum Dresden-RossendorfDE168 papers
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Showing 2020 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2020★ 67 cited
Accelerating Finite-temperature Kohn-Sham Density Functional Theory with Deep Neural Networks
J. Austin Ellis, Lenz Fiedler, Gabriel A. Popoola +5
We present a numerical modeling workflow based on machine learning (ML) which reproduces the the total energies produced by Kohn-Sham density functional theory (DFT) at finite elec…
cond-mat.mtrl-sci2020★ 44 cited
First-principles modeling of plasmons in aluminum under ambient and extreme conditions
Kushal Ramakrishna, Attila Cangi, Tobias Dornheim +2
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of lin…
cond-mat.mtrl-sci2020★ 72 cited
Influence of finite temperature Exchange-Correlation effects in Hydrogen
Kushal Ramakrishna, Tobias Dornheim, Jan Vorberger
We use density functional molecular dynamics (DFT-MD) to study the effect of finite temperature exchange-correlation (xc) in Hydrogen. Using the Kohn-Sham approach, the xc energy o…