Date: Mar 26 - 28, 2025 Venue: Zoom event
We invite you to participate in the first VASP workshop of the year, three days on nuclei and core electrons in VASP - Getting close to the nucleus. You will be introduced to VASP and PAWs, before learning more advanced techniques like how to model nuclear magnetic resonance (NMR) and X-ray absorption spectroscopy (XAS).
You will begin by learning about the description of core electrons in PAW, followed by the behavior of nuclei in magnetic fields as is done in NMR, as well as looking beyond the valence to the core electrons in the context of XAS. Experts will present lectures on each of these topics. In the NMR lecture, you will learn how the nuclei behave in a magnetic field calculating their chemical shifts and the hyperfine coupling. Following NMR, in the XAS lecture, you will learn how the super-cell core-hole (SCCH) method and the Bethe-Salpeter equation (BSE) are applied to model the absorption of X-rays by core electrons.
The lectures will be accompanied by three hands-on sessions. Here you will learn the basics of VASP, as applied to atoms and molecules, in an introductory session. You will then go into more advanced calculations using SCCH and BSE to model XAS, followed by the chemical shift and hyperfine coupling to model NMR. 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 research problems at and around the nucleus.
Registration opens on February 11, 2025. Please save the date because the number of spots is limited.