197 citations
- Helmholtz-Zentrum Dresden-RossendorfDE168 papers
- Technische Universität DresdenDE42 papers
- University of WrocławPL25 papers
- Christian-Albrechts-Universität zu KielDE19 papers
- University of RostockDE19 papers
- KTH Royal Institute of TechnologySE16 papers
- Sandia National LaboratoriesUS13 papers
- European X-Ray Free-Electron LaserDE11 papers
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- University of OxfordGB9 papers
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- Al-Farabi Kazakh National UniversityKZ7 papers
5 papers · 2 filters
Predicting electronic structures at any length scale with machine learning
Lenz Fiedler, Normand A. Modine, Steve Schmerler +5
The properties of electrons in matter are of fundamental importance. They give rise to virtually all molecular and material properties and determine the physics at play in objects…
Impact of Electronic Correlations on High-Pressure Iron: Insights from Time-Dependent Density Functional Theory
Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski +2
We present a comprehensive investigation of the electrical and thermal conductivity of iron under high pressures at ambient temperature, employing the real-time formulation of time…
Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory
Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao +4
We introduce a practical hybrid approach that combines orbital-free density functional theory (DFT) with Kohn-Sham DFT for speeding up first-principles molecular dynamics simulatio…
Electrical Conductivity of Iron in Earth's Core from Microscopic Ohm's Law
Kushal Ramakrishna, Mani Lokamani, Andrew Baczewski +2
Understanding the electronic transport properties of iron under high temperatures and pressures is essential for constraining geophysical processes. The difficulty of reliably meas…
Training-free hyperparameter optimization of neural networks for electronic structures in matter
Lenz Fiedler, Nils Hoffmann, Parvez Mohammed +6
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has…