The independent Lise Meitner Group headed by Dr. Mariana Rossi is especially interested in weakly bonded systems 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 MPI for the structure and Dynamics of Matter is part of the Max Planck Society (Germany's leading research organization) and 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).

Applicants are invited to apply for a PhD position in our group. There are two general areas of interest in the projects. The candidate will have the opportunity of developing theories that set the formulation of path integral techniques in non-equilibrium steady states on a solid ground and/or develop machine learning potentials for interfaces involving organic molecules. Areas of application can include the study water at interfaces, in and out of equilibrium and with time resolution, or the temperature and pressure dependence of phase transitions in vdW-bonded interfaces, including 2D materials. Connecting to experiment through the simulation of different flavours of vibrational sum-frequency generation and spatially-resolved vibrational Raman signals in these systems can also be pursued in these projects.

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

Applications will start to be evaluated in April and the positions will remain open until filled. Earliest start is 01.06.2021.

More details and how to APPLY in: https://jobs.b-ite.com/jobposting/62ea760426239b249a73e1f0af49fcdb2acd1560

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