Author

Karsten Reuter

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Preprint Sep 2026

Efficient kinetic Monte Carlo simulations with long-range electrostatic interactions

Charge transport in solid-state materials is often governed by charge carrier hopping processes in the presence of long-range electrostatic interactions. Kinetic Monte Carlo (kMC) simulations provide a framework for describing such rare-event dynamics over extended timescales. However, the efficient treatment of long-r...

R. E. Viand, Bat-Amgalan Bat-Erdene, Karsten Reuter et al. · 0 citations

Preprint Jul 2026

Learning to Converge: Warm-Starting DFTB Self-Consistent Charges with Machine Learning

A machine learning approach is presented that accelerates DFTB simulations by predicting optimal initial atomic charges and demonstrates that ML-predicted initial charges consistently and significantly improve SCC convergence across diverse chemical systems including organic molecules, biomolecules, water clusters, tra...

Maximilian L. Ach, Karsten Reuter, C. Panosetti · 0 citations