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the successful software package VASP (Vienna ab-initio Simulation Package). Currently, the group consists of two full professors, one associate professor, several postdocs and about 10 PhD and master students
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, Physics, or a related field Experience in computational chemistry, ab initio molecular dynamics (MD), quantum dynamics simulations, or electronic structure calculations Strong analytical and problem
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the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing
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techniques. The research will integrate ab initio-based modeling and DFT calculations with experimental data to enhance the understanding and optimization of the proposed materials as sorbents or possible
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collaboration with the national (GTK, CSC) and international project partners (Karlsruhe Institute of Technology). Perform ab initio molecular dynamics (MD) simulations together with consortium partners
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(ab initio calculations, Molecular dynamics, Computational modeling) and materials science. - Excellent skills and understanding in physical-chemistry of materials. - Excellent verbal and written
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photo-bases. The work will focus on modeling of adiabatic and nonadiabatic photochemical processes to capture excited states dynamics using an array of ab initio molecular dynamics methods for excited
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, molecular dynamics simulations using ab initio and machine-learning potentials, and the development or application of machine-learning tools for feature extraction, property prediction, and inverse molecular
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discovery, design, and synthesis. Expertise in ab initio methods and advanced techniques in quantum many-body theory will also support electronic and magnetic calculation and analysis within the center
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the group’s research and philosophy head over to www.d2r2group.com Qualifications Strong background in ab-initio calculations of materials (density functional theory) and high-performance computing