Materials Innovations for Chemical Separations

Jeffrey Grossman

October 4, 2022

This lecture will address the impact of materials design in selected representative applications.

Atomistic Simulations with High-Dimensional Neural Network Potentials

Jörg Behler

October 11, 2022

In this talk, the evolution of MLPs will be illustrated using high-dimensional neural networks, an important and frequently used type of MLPs. Some examples concerning their applicability will be presented.

Δ-Machine Learning Beyond DFT: from Phase Transitions to Quantum
Paraelectricity and CO Adsorption

Carla Verdi, Georg Kresse

October 18, 2022

This talk will discuss the on-the-fly learning technique implemented in VASP, based on molecular dynamics and Bayesian
inference, and a Δ-machine learning approach.

Interview with Dr. Jozef Bicerano

Jozef Bicerano, Erich Wimmer

October 25, 2022

In this interview, Dr. Bicerano will tell us about his career, his experience in industry, and the growing impact of computer simulations.