Date: Nov 06 - 08, 2024 Venue: Zoom event
We invite you to participate in a three-day workshop, Exploring chemical reactions in VASP, where you will learn basic and advanced simulation techniques for determining the kinetics of elementary reaction steps. You will develop a foundation within both the harmonic and anharmonic approaches and learn about the strengths and weaknesses of each. Simple and more complex reactions will be covered in detail to aid you in studying reactions in VASP.
Over three lectures, you will learn about the methods available in VASP for investigating transition states of chemical reactions. In the first lecture, you will be introduced to the complexities of applying machine learning (ML) to reactions. The second lecture will cover how to compute energetics within the harmonic approximation using static approaches, such as the nudged elastic band (NEB) technique and the improved dimer method (IDM) to find the transition state. These will then be transformed into reactant and product by following the intrinsic reaction coordinate (IRC). The final lecture will go through anharmonic energetics using molecular dynamics (MD) and biased sampling techniques to study rare events such as chemical reactions.
These lectures will be accompanied by two hands-on sessions. You will review each of the static methods before applying them to the rate-determining step in a zeolite-catalyzed reaction. These static techniques will set you up for computing reaction profiles using demanding ab-initio MD techniques, such as the Blue Moon ensemble. You will be assisted throughout these sessions by a team of VASP developers.
The techniques you learn in this workshop will aid you in solving your own problems with studying chemical reactions and add to your toolkit for investigating transition states in VASP.
Registration opens on October 06, 2024. Please save the date because the number of spots is limited.