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.
Project:
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.

Contact:
Luigi Delle Site: [email protected]
Thomas D. Kühne: [email protected]