NOMAD Laboratory


May 30, 2016

Probing Potential Energy Surfaces (PPES - IV)

NOMAD was presented at the PPES-IV workshop, held 10 - 15 Apr 2016 in Zermatt.


The potential energy surface (PES) is a central quantity in the modelling of materials properties. Ab initio total energy methods like density-functional theory are increasingly used to probe the PES in order to determine not only the equilibrium configurations of particular systems, but also potential energy barriers for certain processes and/or attempt frequencies. The goal of the workshop was to discuss current issues and perspectives in the underlying theoretical concepts and methods, as well as corresponding applications in the fields of heterogeneous catalysis, crystal growth, or biophysics.

A special focus of the PPES-IV workshop was on big-data-driven materials science, e.g. the Materials Encyclopedia and the development of Big-Data Analytics tools for materials science of the NOMAD Centre of Excellence.

Dr. Fawzi Mohamed of FHI presented ' Building a code-independent database.'

The program included an introduction of NOMAD by Matthias Scheffler and presentations on building a code-independent database (Fawzi Mohamed) and the NOMAD Encyclopedia (Georg Huhs).

You can learn more about the workshop here.


Workshop Participants