Johannes T. Margraf

Accelerating and scaling on-lattice Solid-On-Solid kinetic Monte Carlo simulations using an autoregressive Conditional Variational Autoencoder

Kinetic Monte Carlo (kMC) simulations are fundamental for modeling atomistic surface morphology evolution, but their inherently sequential execution of atomic steps creates severe computational bottlenecks. This computational burden restricts accessible time-and length scales, ma...

From global optimization to transition state search: an automated workflow for surface reaction barriers

Abstract Reaction barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks in heterogeneous catalysis via atomistic simulations. Each transition-state search introduces a high-dimensional configuration space of initial and final...

Benchmarking local geometry optimization algorithms for computational materials discovery

Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical material's equilibrium structure. Besides an accurate description of the potential energy surface, this requires efficient and...