PhD position available in the Delle Site group, Freie Universitaet Berlin

PhD Position

Project Leaders and Institutions:

Luigi Delle Site: Freie Universität (FUB), Department of Mathematics and Computer Science, Institute for Mathematics.

Thomas D. Kühne: University of Paderborn, Department of Chemistry, Chair of Theoretical Chemistry, Dynamics of Condensed Matter.


DFG-DE 1140/11-1

Duration of Contract: 3 years, category: 3/4-13 TV-L FU

Deadline: 25.05.2020

Starting date: Within 6 months

The place where research will be conducted is the Freie Universität in Berlin, with frequent visits to Paderborn.

Title:Grand Canonical Adaptive Resolution for Molecules with Electrons. 

The project aims at merging the expertise of the group of Berlin (Delle Site, theoretical and mathematical physics) and the group of Paderborn (Kühne, theoretical chemistry/condensed matter physics). We want to build an interface between the adaptive resolution simulation technique developed in Berlin (AdResS code) with the constant chemical potential ab initio technique developed in Paderborn (ls++ code). The resulting code will allow us to simulate a quantum classical Grand Canonical molecular systems where molecules can change resolution from quantum to classical and vice versa according to the region where they are instantaneously located. The advantage, compared to standard open boundary QM/MM, is that the resulting method will be strictly based on conceptually well established physical principles of open systems. Contrary to QM/MM, the empirical input is minimal and as long as the principles of open systems are not violated, the simulation results will have physical consistency without the systematic need of post validation by larger full quantum calculations. Finally, we want to test the new code on a relevant problem of physical chemistry, namely the calculation of the free energy of adsorption of phenylalanine on a metal surface. For such a system, close to the surface, one needs electronic degrees of freedom to detect the interplay between hydration and adsorption, instead away from the surface water plays simply the role of a thermodynamic bath and thus can be treated classically or even at coarse-grained level, thus our new methodology would provide a tool for an efficient study of such systems.

Requirements and Qualifications:

We search for a talented and motivated student with the following characteristics: The candidate must hold a Master degree in computational physics, computational chemistry or applied mathematics/scientific computing. The knowledge and experience with Molecular Dynamics and/or electronic structure codes is mandatory, together with the capability of computer coding. Students with a master thesis in ab initio Molecular Dynamics will be strongly preferred. A very good background in statistical mechanics and thermodynamics is also required.


Luigi Delle Site:

Thomas D. Kühne: