2 years postdoc position

Institution:
Freie Universität (FUB), Department of Mathematics and Computer Science.

Project:
Mathematical model and computational implementation of open quantum systems for molecular simulations.

Duration of Contract: 2 years, category: 13 TV-L FU
Deadline:18.11.2024
Starting date: Within 3-6 months

Title:
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 rigorous mathematical 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.

Reference:
Sara Panahian Jand, Thomas D. Kühne and Luigi Delle Site:
"On the Physical Consistency of an Open Quantum Region with a Classical Reservoir in Molecular Simulation"
Advanced Theory and Simulations (2024)
DOI: 10.1002/adts.202400833


Requirements and Qualifications:
Requirements:
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.

Contact:
Luigi Delle site: luigi.dellesite@fu-berlin.de

For Applications see:
https://www.fu-berlin.de/universitaet/beruf-karriere/jobs/english/MI-DFG-DE-1140_15-1.html