PostDoc (f/m/d) Development of time-dependent density functional theory simulations of warm dense matter

Through cutting-edge research in the fields of ENERGY, HEALTH and MATTER, Helmholtz-Zentrum Dresden-Rossendorf (HZDR) solves some of the pressing societal and industrial challenges of our time. Join our 1.500 employees from more than 50 nations at one of our six research sites and help us moving research to the next level!

The Center for Advanced Systems Understanding (CASUS) is a German-Polish research center for data-intensive digital systems research. CASUS was founded in 2019 in Görlitz and conducts digital interdisciplinary systems research in various fields such as earth systems research, systems biology and materials research.

The Young Investigator Group Frontiers of Computational Quantum Many-body Theory is looking for a PostDoc (f/m/d) Development of time-dependent density functional theory simulations of warm dense matter within the ERC Starting Grant Predicting the Extreme-PREXTREME. The position will be available at the earliest possible date. The employment contract is limited to two years.

Project goal:

You will develop new methods for modeling dynamic properties using time-dependent DFT calculations within the linear-response regime. As the first task, you will use existing codes for the modeling of X-ray Thomson scattering (XRTS) experiments with warm dense matter. This will give you new insights into the performance of different models for exchange-correlation (XC) functionals and XC kernels. Based on this, you will develop novel, improved models, making use of our considerable in-house expertise in topics such as state-of-the-art quantum Monte-Carlo simulations. A particular focus of the project is on the simulation and analysis of XRTS experiments in the imaginary-time domain [Nature Comm. 13, 7911 (2022)], which allows one to combine a number of key advantages. A possible capstone is the reconstruction of electron-electron correlation functions from DFT calculations using novel dynamic XC kernels.

Your tasks:

• Perform time-dependent DFT calculations of various materials (e.g., hydrogen) at warm dense matter conditions
• Investigate existing models for XC functionals, and subsequent development and implementation of new models in close collaboration with QMC expertise from our group
• Simulate and analyze XRTS experiments in the imaginary-time domain
• Publish in peer-reviewed scientific journals
• Participate actively in scientific conferences

Your profile:

• Excellent PhD in Physics, Chemistry or a comparable natural science
• Extensive expertise in the fields of mathematics, physics, chemistry or material science
• Ambition and a desire to push the frontiers of existing methods
• Programming skills (e.g., in Fortran, Python, or C/C++)
• Experience in method development or use of quantum simulation packages (e.g., VASP, Quantum Espresso, Elk)
• Interest in multidisciplinary collaboration
• Good communication skills in English, in particular, in a scientific context (e.g., at conferences, discussions, and for writing scientific publications)

Our offer:

• A vibrant research community in an open, diverse and international work environment
  
• Scientific excellence and extensive professional networking opportunities
• A wide range of qualification opportunities and individual career counseling provided by the Postdoc Center HZDR-TUD
• Salary and social benefits in accordance with the collective agreement for the public sector (TVöD-Bund) including 30 days of paid holiday leave, company pension scheme (VBL)
• We support a good work-life balance with the possibility of part-time employment, mobile working and flexible working hours
• Numerous company health management offerings
• Employee discounts with well-known providers via the platform Corporate Benefits

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