Stellenticket Freie Universität Berlin

Collaboration in the project "Mathematical model and computational implementation of open
quantum systems for molecular simulations. First-principles models of atomic and molecular systems formalized in the language of mathematics and implemented in efficient simulation codes represent powerful predictive tools. At the same time, requirements of accuracy and reproducibility of modern experimental and technological research call for the systematic translation of complex mathematical
models into the related computational techniques and simulation codes.

This project aims to help narrowing this gap through the development of a rigorousmathematical model of open molecular system with quantum/electronic degrees of freedom, and to systematically implement it in the well established adaptive resolution simulation code framework. The resulting code for open systems will be applicable, and applied, to quantum/electronic calculations that cannot be efficiently performed with current simulation tools. The work requires to implement a mathematical model of open system in a code of molecular dynamics/electronic structure. This code should be openly available and user-friendly to users and potential future contributors of applied and theoretical community.

Doctoral degree in Computational Physics, Computational Chemistry or applied Mathematics/Scientific Computing.

(Professional) Experience:
We are looking for a postdoc with a strong background in applied mathematics for theoretical physics and chemistry and with experience in using ab initio molecular dynamics codes.

Applications should be sent by e-mail, together with significant documents, indicating the reference code, no later than November 18th , 2024 in PDF format (preferably as one document) to Prof. Dr. Luigi Delle Site: luigi.dellesite@fu-berlin.de or postal to

Freie Universität Berlin
Fachbereich Mathematik und Informatik
Institut für Mathematik
Prof. Dr. Luigi Delle Site
Arnimallee 6
14195 Berlin (Dahlem)

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Freie Universität Berlin is an equal opportunity employer.