The successful candidate (m/f/x) will be part of the brand-new group of Prof. Maribel Núñez Valdez engaged in a joint appointment between GFZ and the Goethe University Frankfurt/Main. The PhD student (m/f/x) will conduct theoretical and computational research at the atomic level using first-principles calculations. The candidate will focus on (geo)materials important because of their relevance in technological/energy applications within the umbrella “Materials inspired by and for georesources”. The final dissertation will be submitted to the Goethe University Frankfurt.

Your responsibilities:

• carry out ab initio calculations and analyses to determine diverse physical properties that will depend on the material under investigation, e.g. but not limited to, structural, electronic, magnetic, elastic, vibrational (phonons), thermodynamic, or transport properties as a function of pressure, composition, size, strain, temperature, etc.
• code development, if necessary, in order to understand, manage, or process initial results to set them up within a particular field of interest as described in the introduction
• present work progress at regular group, department, national and international meetings in poster or oral presentation
• publication of the scientific results in peer-reviewed international journals
• collaborate in the mentorship of undergrad students (m/f/x) and grant-proposal writing
• work closely with experimentalists and in an international and multidisciplinary environment

Your qualifications:

• Master’s degree (or equivalent) in physics, chemistry, materials science, geosciences or closely related field
• experience with quantum simulations based on density functional theory using electronic structure codes (e.g. VASP, Quantum Espresso, et al.)
• additional skills with molecular dynamics, Monte Carlo simulations, other modeling techniques, and scientific programming are also beneficial and a plus
• mandatory knowledge of LaTeX, UNIX/Linux, and familiarity with the use of supercomputing resources (running codes, compiling, scripting)
• excellent level of scientific communication in English for discussions, oral presentations, and manuscript and proposal writing
• experience working in collaboration with experimentalists is helpful