3 papers
physics.chem-ph2025
Stable and Accurate Orbital-Free DFT Powered by Machine Learning
Roman Remme, Tobias Kaczun, Tim Ebert +10
Hohenberg and Kohn have proven that the electronic energy and the one-particle electron density can, in principle, be obtained by minimizing an energy functional with respect to th…
cond-mat.mtrl-sci2024
Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
Mohsen Ajdari, Ronja Pappenberger, Caja Annweiler +7
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting charac…
physics.chem-ph2023
KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory
Roman Remme, Tobias Kaczun, Maximilian Scheurer +2
Orbital-free density functional theory (OF-DFT) holds the promise to compute ground state molecular properties at minimal cost. However, it has been held back by our inability to c…