4 papers
Efficient kinetic Monte Carlo simulations with long-range electrostatic interactions
Roya Ebrahimi Viand, Bat-Amgalan Bat-Erdene, Karsten Reuter +1
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)…
Learning to Converge: Warm-Starting DFTB Self-Consistent Charges with Machine Learning
Maximilian L. Ach, Karsten Reuter, Chiara Panosetti
Semiempirical electronic structure methods such as Density-Functional Tight-Binding (DFTB) offer a computationally efficient approach to molecular and materials simulations, bridgi…
Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight Binding
Yihua Song, Artem Samtsevych, Anton Beiersdorfer +4
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local ato…
Multiscale Microscopy via Automation: Dual Magnification ESEM Imaging by Frame Alternation
Maurits Vuijk, Johannes Zeininger, Luis Sandoval +5
In Environmental Scanning Electron Microscopy (ESEM) experiments, the acquisition parameters are generally kept constant throughout the collection of a data set. This limits data c…