The adsorption of atoms and molecules on metal surfaces goes hand in hand with a change of surface properties, including their absorptivity of and reflectivity for electromagnetic radiation. A hydrogen plasma as present e.g. in EUV lithography machinery provides a source of a rather "diverse cocktail" of reactive adsorbates, which are expected to facilitate a huge variety of corrosion processes. A fundamental understanding of the surface chemistry and concomitant formation of surface contaminant structures, which are responsible for the aforementioned material degradation, demands insights from the atomic scale. This is difficult to obtain from experiments alone and is nowadays complemented or even guided by state-of-the-art computer simulations rooted in quantum mechanical first principles. Density functional theory (DFT) has emerged as an accurate and very successful workhorse for such calculations. However, in this case DFT calculations are challenged by the aforementioned combinatorial and structural complexity of the adsorption structures that can form. Recent developments and applications of density functional tight binding (DFTB) on the other hand promise to significantly lower the computational burden by two to three orders of magnitude at a tolerable loss of accuracy.

Objectives:

• Development of a computational workflow for automated generation of metallic interfaces;
• Extension of DFTB to calculate infrared intensities.

• PhD degree in Chemistry or Physics;
• Passion for and commitment to computational material science;
• Excellent proficiency in spoken and written English;
• Programming skills (Fortran or C as well as Python).

• Other desirable skills:

• Plane-wave DFT (VASP etc.);
• DFTB (as implemented, e.g., in the Hotbit code).

We offer a position for initially one year. After a positive evaluation of the progress of the research, personal capabilities, and compatibility, the appointment can be extended for another year. Salary range from € 3,353.- to € 4,402.- gross per month (pay scale 10 in accordance with the Collective Labour Agreement for Dutch Universities).

Leiden University offers an attractive benefits package with additional holiday (8%) and end-of-year bonuses (8.3%), training and career development and sabbatical leave. 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.

Diversity
Leiden University is strongly committed to diversity within its community and especially welcomes applications from members of underrepresented groups.

Leiden University

The Faculty of Science is a world-class faculty where staff and students work together in a dynamic international environment. Our people are driven by curiosity to expand fundamental knowledge and to look beyond the borders of their own discipline. The research carried out at the Faculty of Science is diverse, ranging from mathematics, artificial intelligence, computer science, astronomy, physics, chemistry and bio-pharmaceutical sciences to biology and environmental sciences. The faculty has grown strongly in recent years and now has more than 2,300 staff and almost 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. For more information, see the website of the Faculty of Science.

The chemistry and life science research in the Leiden Institute of Chemistry (LIC) is organized around two major research areas: ‘Chemical Biology’ and ‘Energy & Sustainability’. The institute’s research themes illustrate the central position of chemistry between biology, medicine and physics. The various research topics carried out within these themes are ideal for executing interdisciplinary research.