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Max Planck Institute for the Structure and Dynamics of Matter, Hamburg | Hamburg, Hamburg | Germany | about 1 month ago
systems, solid state physics, classical and/or quantum electrodynamics, quantum chemistry (e.g. DFT or wave-function based approaches), molecular dynamics, rate theory Desired skills and qualifications
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-scale research facilities, such as synchrotrons, for EXAFS and high-pressure XPS measurements. We also work in close partnership with the CatTheory group, using DFT-calculations and microkinetic modelling
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deposition (ALD). The project involves performing quantum mechanical calculations (e.g., first principles density functional theory (DFT)) to identify the structures and to understand the complex mechanisms
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, or related disciplines. Knowledge and Professional Experience: DFT-based methods. First-principles electronic structure calculations and user-level high performance computing. Programming skills
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collaboration with colleagues working with DFT tools. Numerical 3D simulations of complex nano-devices using commercial or in-house software. The goal is to obtain realistic profiles of strain and electrostatic
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-learning trained using the van der Waals corrected hybrid density functional theory (DFT) enabled SeA approach [J. Chem. Theory Comput. 19, 4182 (2023)]. The SeA approach is an accurate and efficient high
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superconductors. The successful candidate must have substantial experience in state-of-the-art ARPES and/or low temperature STM/STS techniques. Some experience with first-principle methods (FP/DFT) and/or other
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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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University of North Carolina at Chapel Hill | Chapel Hill, North Carolina | United States | about 2 hours ago
materials research group led by Dr. Mengen Wang is seeking a postdoc researcher to work on computational materials and machine learning-driven materials discovery. The postdoc researcher will perform DFT and
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assemblies, ideally with a focus on battery materials. Demonstrated proficiency in Density Functional Theory (DFT) and/or Molecular Dynamics (MD) simulations, enabling the computational investigation