Ralf Drautz - From electrons to the simulation of materials - IPAM at UCLA
Recorded 03 May 2023. Ralf Drautz of Ruhr-Universität Bochum presents "From electrons to the simulation of materials" at IPAM's workshop for Complex Scientific Workflows at Extreme Computational Scales.
Abstract: The prediction of complex materials properties became possible recently by workflows that integrate high-throughput density functional theory calculations, training of machine learning potentials and subsequent atomistic simulations. In my talk I will give examples of our work from the computation of phase diagrams to the prediction of the structure of nano clusters. I will then discuss our workflows step by step and explain decisions and/or approximations that need to be made at each step. This will allow me to highlight remaining challenges and to give estimates of required computational resources.
Learn more online at: hhttp://www.ipam.ucla.edu/programs/wor...
