PhD Position: Computational Modeling of Auger Capture Rates

PhD Position: Computational Modeling of Auger Capture Rates

Introduction tekst

The Faculty of Science Leiden and the Leiden Institute of Chemistry are looking for a PhD student to work on a project related to around plasma-surface interactions. Unlike gases, plasmas contain highly reactive species such as radicals and ions. These species are of interest for plasma-enhanced catalytic reactions and for plasma-assisted structuring of surfaces. However, the understanding of plasma-surface interactions is still in its infancy: existing PSI models used in engineering are empirically motivated and fail to capture the underlying surface interactions required for mechanistic understanding. A prevailing assumption for metal surfaces is that excited electrons effectively neutralise plasma ions on impact through Auger processes. Auger neutralisation is a two-electron process: One electron tunnels out of the surface to the ground state of the ion, and at the same time energy and momentum are transferred to a second electron in the surface, resulting in its excitation to a higher level.

Consequently, Auger capture rates affect the kinetic energy of the ions and their ability to damage the material. A model for calculating Auger (electron) capture rates must consider the metallic continuum of states and its shielding as the impinging ion approaches the metal surface. In this project, the PhD student will develop ways to calculate Auger capture rates in a computationally efficient way, starting from the so-called atom-in-jellium model [1]. Even if larger amounts of computing resources are required, this will not be a bottleneck thanks to our access to high performance computing infrastructure both in-house and at national level. Despite its very fundamental scientific nature, this work is of interest to a large industrial partner with whom we have established a strong collaboration.

It will be embedded in our team of theoretical and computational chemists and physicists in the Theoretical Chemistry Group, providing opportunities to learn from each other and much potential for collaboration(s).

The PhD student will also be expected to contribute to teaching in the educational programmes organised by the Leiden Institute of Chemistry.

Work and profile

The successful candidate will have an MSc degree (or equivalent) in Chemistry or Physics and be interested in working literally at the interface of these two disciplines using computer simulations.

Basic programming skills in Python and ideally another "fast" programming language (especially Fortran or C) are essential for the code development at the heart of this project.

Other selection criteria are

• A sound understanding of quantum mechanics and its application to the electronic structure of atoms, molecules and solids.
• Familiarity with version control systems (particularly git) to keep track of code development.
• Good presentation and writing skills, demonstrated during the candidate's BSc and MSc (or equivalent) studies.
• A background in density functional theory (calculations) is an advantage.
• A basic understanding of molecular dynamics (MD) is also an advantage.

Description of organisation and terms of employment

The position starts by January 1st or earlier upon mutual agreement. We offer a position for 12 months and upon satisfactory performance to be extended for 36 more months. You will be appointed in accordance with the Collective Labour Agreement for Dutch Universities. The salary ranges from € 2.872,- to € 3.670,- gross per month, depending on experience (pay scale P).

Leiden University offers an attractive benefits package with additional holiday (8%) and end-of-year bonuses (8.3 %), training and career development. Our individual choices model gives you some freedom to assemble your own set of terms and conditions. For international spouses we have set up a dual career programme. Candidates from outside the Netherlands may be eligible for a substantial tax break.

Faculty

The Faculty of Science at Leiden University is a world-class faculty where staff and students work together in a dynamic international environment. It is a faculty where personal and academic development are top priorities. Our people are committed to expand fundamental knowledge by curiosity and to look beyond the borders of their own discipline; their aim is to benefit science, and to make a contribution to addressing the major societal challenges of the future.

The research carried out at the Faculty of Science is very diverse, ranging from mathematics, information science, astronomy, physics, chemistry and bio-pharmaceutical sciences to biology and environmental sciences. The research activities are organized in eight institutes. These institutes offer eight bachelors’ and twelve master’s programmes. The faculty has grown strongly in recent years and now has more than 2,300 staff and over 5,000 students. We are located at the heart of Leiden’s Bio Science Park, one of Europe’s biggest science parks, where university and business life come together.

University

Leiden University is one of Europe’s leading international research universities.

Thanks to its committed and inspired employees, the university enjoys a leading role in academic research and education. Leiden also scores very well every year in prominent rankings. This means that, to maintain our position, the bar is set very high. Regardless of the work you do at our university, you are always encouraged to broaden your horizons, develop your talents and reach your full potential. Will you become our newest colleague?