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
- Lawrence Livermore National LaboratoryUS11 papers
- University of OxfordGB9 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR8 papers
- Al-Farabi Kazakh National UniversityKZ7 papers
6 papers · 2 filters
Inverting the Kohn-Sham equations with physics-informed machine learning
Vincent Martinetto, Karan Shah, Attila Cangi +1
Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the mo…
EZ: An Efficient, Charge Conserving Current Deposition Algorithm for Electromagnetic Particle-In-Cell Simulations
Klaus Steiniger, Rene Widera, Sergei Bastrakov +13
We present EZ, a novel current deposition algorithm for particle-in-cell (PIC) simulations. EZ calculates the current density on the electromagnetic grid due to macro-particle moti…
Physics-enhanced neural networks for equation-of-state calculations
Timothy J. Callow, Jan Nikl, Eli Kraisler +1
Rapid access to accurate equation-of-state (EOS) data is crucial in the warm-dense matter regime, as it is employed in various applications, such as providing input for hydrodynami…
Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT
Zhandos A. Moldabekov, Xuecheng Shao, Michele Pavanello +3
Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature mate…
Averaging over atom snapshots in linear-response TDDFT of disordered systems: A case study of warm dense hydrogen
Zhandos A. Moldabekov, Jan Vorberger, Mani Lokamani +1
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to m…
Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
Zhandos A. Moldabekov, Michele Pavanello, Maximilian P. Boehme +2
We present a new methodology for the linear-response time-dependent density functional theory (LR-TDDFT) calculation of the dynamic density response function of warm dense matter i…