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Functional Theory (DFT) Familiarity with artificial intelligence methods Good knowledge of electronic structure methods Experience with Linux, Git and related tools Knowledge in the field of high-performance
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Description In this project, we develop machine learning models for prediction of optical properties of chiral molecules based on DFT/CCSD data which we calculate ourselves. We include derivative information by
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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 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 | about 1 month 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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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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at the Humboldt-Universität zu Berlin, where DFT calculations will be performed. running simulations and compare them to experimental results in close cooperation with the experimental group at IKZ. applying