Background:
At the Danish National Research Foundation’s VISION Center at DTU Physics we are building the next generation of tranmission electron microscopes and utilize the microscopes to study the reactivity and stability of single nanoparticles. In order to improve the interpretation of experiments, atomic-scale simulations are helpful in various different ways.
Your Project:
We will in this project - using theoretical modeling - investigate the ground-state structure of platinum-copper nanoclusters. The project will be carried out in close connection with parallel transmission electron microscope experiments on nanoparticles performed at the VISION Center at DTU Physics.
With the newly developed Ghost-BEACON method (developed by our collaborators Casper Larsen & Karsten Jacobsen at DTU Physics) it is possible to drastically accelerate the computational global optimization of the atomic structure of single-element nanoclusters. In this project we shall extend the global optimization method to the case where the clusters contain multiple elements.
The Team:
In the Catalysis Theory Center at DTU Physics we are a group of approximately 20 researchers that work on various aspects of catalysis simulations, electronic structure theory, optimization problems, rate theory, modeling of electrocatalytic interfaces, and computational materials design. For more information about this project please contact Postdoctoral research fellow Andreas L. Vishart (or ProfessorThomas Bligaard). You are of course also welcome to contact us to hear about other projects that we work on in the Catalysis Theory Center and in the VISION Center.
Prerequisites:
Some experience with Python programming would be essential. Additionally, a strong background in quantum mechanics, solid state physics, statistical mechanics and quantum chemistry, catalysis, and/or density functional theory would be desirable.