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conceptual DFT (linear response function, Fukui functions) or QTAIM theory (delocalization index), and their validation on a set of compounds known from the literature - interfacing a MLIP (Machine-Learned
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Contribute to the preparation of scientific and technical reports. Develop and apply methodologies based on Density Functional Theory (DFT) to complex systems. Support simulation tasks and results analysis
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leadership and communication skills, both oral and written. PREFERRED: Experience with DFT or quantum-chemical calculations. This is a one-year appointment that may be renewed based on funding and performance
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and written. PREFERRED: Experience with DFT or quantum-chemical calculations. This is a one-year appointment that may be renewed based on funding and performance. Applications must contain: 1) a cover
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for molecular design (e.g., DFT, MD, AI/ML) is desired, but not required. · Strong oral and written communication skills are required. · Ph.D. in an experimental discipline, such as chemistry, materials
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the next generation of PV technologies for beyond 2030. The new postdoctoral research position will use materials modelling techniques (DFT, molecular dynamics, machine learning potentials) to investigate
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motivated with strong written and oral communication skills. Preferred Qualifications: Experience with first-principles calculations, DFT, Machine Learning, HPC. The individual is expected to actively pursue
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. Some experience with first-principle methods (FP/DFT) and/or other forms of electronic and magnetic structure theory and calculations is also expected. The successful candidate will have a strong
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Description Job Duties: Conduct the computational and theoretical research on magnetic and topological properties in van der Waals materials using Density Functional Theory (DFT) calculations, tight-binding and
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initio calculations (including DFT). Experience with machine learning is highly preferred. Ability to work independently and as part of a team. Good written and oral communication skills in English. The