Main research topics and duties:
Participation in the research project "CharGeBatCat - Charting chemical space to generate insight into lifetime-defining processes in batteries and catalysts“ with a focus on the development of grand-canonical Monte Carlo methods for the exploration of chemical space in energy materials.
Batteries and (electro)catalysts have become indispensable parts of our everyday lives and industry and they are an important component for a sustainable energy supply. At the same time, the physicochemical processes involved are complex and their details are often not completely understood. This applies in particular to processes that influence the lifetime of these energy systems by adverse side reactions.
Goal of the offered PhD position is to identify these processes using a combination of efficient electronic-structure methods and grand-canonical Monte Carlo simulations. In terms of method development, the focus is on the design and implementation of the aforementioned Monte Carlo method. This method will then be used to investigate the stability of several battery systems and, in particular, the formation of the "solid-electrolyte interface" (SEI) under different conditions (surface types, additive addition, etc.). In combination with other subprojects of this research project, this exploration of the chemical space will allow us to reveal mechanisms that shorten the lifetime of energy materials.
Participation in the preparation of courses, teaching duties and administrative duties are also expected.

The position is supported by the Ministry of Innovation Science and Research (“NRW- Rückkehrerprogramm” to Dr. Stein).

Required qualifications:

Completed university studies in physics or chemistry of at least 8 semesters. A top-level thesis (< 2.0 in the German system) and top-level graded weighted courses are required. A very good command of written and spoken English is essential.
In addition, knowledge of electronic-structure theory and statistical physics, first experience in the application of DFT programs (Q-Chem, Orca or similar), and programming experience in common languages (C++, Fortran, Python) are desired.

We offer:

- a varied, versatile range of tasks
- further education offers
- a company ticket for public transport
- opportunity to participate in sports and health programs (university sports)

As part of this graduate position, the successful applicant is offered ample opportunity for further scientific training (culminating in a PhD).

Expected start of position:  August 1st, 2021
Contract period: 3 years
Working time: 75% of a full time employment 16.05.2021
Application deadline: May 16th, 2021