The Max Planck Society is Germany's premier research organization. The 83 Max Planck Institutes conduct research at highest levels, in the service of the general public, in the natural sciences, life sciences, social sciences, and the humanities.

The Max Planck Institute for the Structure and Dynamics of Matter (MPSD) investigates dynamical phenomena within matter, studying processes on the elementary time- and length-scales of atomic and electronic motions.

The independent Lise Meitner Group headed by Dr. Mariana Rossi is especially interested in H-bonded systems composed of biomolecules, organic molecules, and their interfaces with inorganic systems. We focus on studying temperature, anharmonic, and nuclear quantum effects from first-principles quantum mechanical simulations, such that reliable and accurate simulations that yield thermodynamic properties, structural stabilities, and dynamics in these systems can be obtained. We carry out developments on ab initio simulation of nuclear quantum effects for static and dynamical observables, ab initio simulation of fully anharmonic vibrational spectroscopy techniques, and on structural characterization of complex systems.

The Institute is also a partner in the Center for Free-Electron Laser Science (CFEL), collaborating with the Deutsches Elektronen Synchrotron (DESY) and the University of Hamburg for the development of science based on the X-ray Free Electron Lasers (XFELs).

We are looking for a

PhD student (m/f/d)

Your position:

Applicants are invited to apply for PhD position in our group. The candidate will work with the development and implementation of wave-function extrapolation techniques tailored for trajectory-based quantum dynamics methods, within in an all-electron, real space, densityfunctional theory code package. The successful candidate will implement and apply these methodologies in systems involving interfaces of water and inorganic surfaces, relevant for electrochemsitry and water splitting. The aim of the research is to accelerate ab initio molecular dynamics techniques within infrastructures that are optimal for the simulation of surfaces and interfaces, thus leading to accurate and predictive simulations that can span larger time scales and solve fundamental questions of relevance to the development of clean and storable energy sources.

Your qualification:

We are looking for highly qualified candidates in Physics, Chemistry or Materials Science at student level. You must hold the equivalent of a Masters Degree (diploma) or be about to complete one. Proficiency in scientific programming is required and a strong background in theoretical and computational chemistry and physics is desirable. You must be fluent in English (German is not required).

Our offer:

We offer an innovative environment, which will give you the opportunity to develop your own ideas at the forefront of ultrafast science embedded in the Center for Free-Electron Laser Science (CFEL). We offer a Max Planck Funding contract for Doctoral Students. The salary will be according to the German public pay scale (TVöD). The appointment is for 3 years with possibility of extension.

The Max Planck Society strives for gender and diversity equality. We welcome applications from all backgrounds.

Furthermore, the Max Planck Society is committed to increasing the number of individuals with disabilities in its workforce and therefore encourages applications from such qualified individuals. 

Your application:

To apply, please complete the online application form. Applications should include a letter of motivation, a curriculum vitae, a list of publications, a summary of past accomplishments, and the full contact details of 2 referees (or letters of recommendation). Please submit your application in English only. The call for this position will be open until filling of the vacancy. The earliest starting date is 01.02.2020, but a later starting date is also be possible upon agreement.

For further information please contact Dr. Mariana Rossi: email:

Information about the group activities can be obtained at: The group will be moving to Hamburg in January 2020.

Detailed information about the Max Planck Institute for the Structure and Dynamics of Matter can be found at

We look forward to your application.


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