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--- positions [2023/06/14 12:43] – mwatkins
+++ positions [2024/09/23 14:16] (current) – oschuett
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-======= Implementation of GPU-accelerated simulations for real time propagated excited states and applications to organometallic photochemistry [STU0480] =======
+======= PostDoc position at Freie Universität Berlin =======
+Research assistant (postdoc) (m/f/d) full-time job limited to 2 years salary grade (Entgeltgruppe) 13 TV-L FU reference code: DFG-DE 1140/15-1
+Freie Universität Berlin\\
+Fachbereich Mathematik und Informatik\\
+Institut für Mathematik\\
+Prof. Dr. Luigi Delle Site\\
+**"Mathematical model and computational implementation of open quantum systems for molecular simulations."**
+The project aims at the computational implementation and application of a rigorous model of open molecular system, with quantum/electronic degrees of freedom. Open here means that the quantum region exchanges energy and particles with a larger reservoir. The idea is  to systematically extend the well established adaptive resolution simulation code AdResS to the ab initio resolution. The resulting code will be applicable (and applied) to quantum/electronic calculations that cannot be efficiently performed with current simulation tools (e.g. chemical reactions in acqueous solutions). The main work consists in the implementation of a physico-mathematical model of open system in a code of molecular dynamics/electronic structure; in essence this means to treat the open quantum region at constant electronic chemical potential.
+The resulting code should be openly available and user-friendly to users and potential future contributors of applied and theoretical community.
+A basic code already exists in CP2K and this code will be used as platform for further developments.
+**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:**
+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.
+**Deadline:**  18.11.2024
+**Starting date:** January-February 2024
+======= CP2K Research Scientist/Software Developer at CASUS =======
+At the newly established "CP2K Laboratory“ of the Center for Advanced Systems Understanding (CASUS) we are seeking to hire a „CP2K Research Scientist“ and/or a „CP2K Research Software Developer“ to assist the methodological development and support of the popular CP2K software package.
+The position will be based in Görlitz with a postdoctoral/senior scientist full-time contract and the possibility for a permanent position.
+Potential candidates must have a PhD degree in Chemistry, Physics, or related discipline and a strong interest in computer simulations, as well as programming. Demonstrable experiences with Linux, version control using git, electronic structure methods and/or molecular dynamics are required. Previous exposure with CP2K is considered to be a plus, but not absolutely essential.
+Consideration of candidates will begin immediately until the position is filled. Applications in electronic form including a cover letter, full CV incl. publication list and contact informations of at least two academic references should be directed to tkuehne@cp2k.org, using „CP2K@CASUS“ as subject line.
+======= Status Closed: Implementation of GPU-accelerated simulations for real time propagated excited states and applications to organometallic photochemistry [STU0480] =======
 Supervisors: Prof. Matt Watkins, School of Mathematics and Physics, University of Lincoln and Dr Joshua Elliott & Dr Sofia Diaz-Moreno, Department of Physical Science, Diamond Light Source Ltd., linked with Ada Lovelace Centre
 -year Fully Funded PhD Studentship developing real-time time-dependent density functional theory simulations of photoactive organometallic compounds.