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Field
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, physics, or a closely related discipline. A strong background in electronic structure methods (e.g., DFT, AIMD), particularly in transition-metal systems, is required, along with experience in molecular
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density functional theory (DFT) and many-body perturbation theory (MBPT) based methods, in order to predict photophysical properties of novel semiconductors. The theoretical and computational predictions
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computational condensed matter physics. We seek a motivated researcher with expertise in density functional theory (DFT) to study emergent phenomena in quantum materials. Research Areas - Correlated electronic
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organic radicals as novel charge transfer systems for use in fuel cells, electrolysers and batteries. Knowledge of computational modelling of materials/molecules using density functional theory (DFT) based
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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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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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Max Planck Institute for Extraterrestrial Physics, Garching | Garching an der Alz, Bayern | Germany | 2 months 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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, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD. Additional information: Application date: Priority consideration will be given to candidates who apply by March 13, 2026. Applications will be accepted
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theory, constrained-DFT, TDDFT, TDDFT tight binding, or NAMD. Additional information: Application date: Priority consideration will be given to candidates who apply by March 13, 2026. Applications will be
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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