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computational physics, particularly ab 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
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systems and automated characterization from our partners at IREC into the AI platform. Expertise in building FAIR-by-design scientific data architectures, semantically indexing heterogeneous data (DFT/MD
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of attoseconds to femtoseconds. The project will involve working with first principles time dependent density function theory (TD-DFT, as implemented in the Elk code) [1-3]. A background including experience in
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of chemically storing and releasing hydrogen, using methanol as a reservoir. Main activities: • Utilize global optimization codes and perform DFT calculations on supercomputers. • Analyze results and
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Max Planck Institute for Extraterrestrial Physics, Garching | Garching an der Alz, Bayern | Germany | 23 days ago
(molecular dynamics, DFT, and coupled cluster methods). CAS hosts experimentalists, observers, and theoreticians who investigate together the chemical and physical evolution of the interstellar medium and star
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vibrations), and structural (migration of atoms) effects with an atomistic resolution. This can be achieved by self-consistently coupling molecular dynamics (MD), density-functional theory (DFT), and quantum
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strongly recommended. • High Performance Computing. • Experience with High Throughput Calculations will be valued but it is not essential. • Previous knowledge of Density Functional Theory (DFT) and
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. Quantum Mechanical Calculations: - Performing first-principles based or Density Functional Theory (DFT) calculations for molecules/materials and interphases - Utilizing Molecular Dynamics (MD) simulations
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approaches for constructing 2D heterostructures for DFT calculations Develop, implement, and apply new approaches for constructing 2D heterostructures; compare the results obtained with reference methods
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optimization methods for catalytic systems, such as highthrouput experimentation (HTE, collaboration with the HTE platform of the CEA Saclay) and DFT computations, and be trained in these techniques if he/she so