Training: Generating and Applying VASP-MLFF in MedeA, Finding Transition States, and Calculating NMR Spectra
In this training, we will go over a robust and time efficient procedure for training and generating machine-learned forcefields (MLFFs) and how to apply these MLFFs on large-scale systems simulated in the LAMMPS molecular dynamics engine to compute materials properties. Additionally, we will cover new features related to find transition states of chemical reactions and NMR spectra using MedeA VASP.
Senior Scientist, Battery Specialist
René, an author of scientific papers employing density functional theory, is a Science & Support Specialist and Battery Industry Lead at Materials Design.
Prior to his appointment at Materials Design he worked at the Paul Scherrer Institute which has one of the major battery research laboratories in Europe.
With a background in chemistry and physics, he is an expert in the computational design of materials, superconductors and environmentally friendly pigments. He was awarded a PhD in physical chemistry from the Humboldt University of Berlin in 2000.