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will elucidate how silicon disrupts copper wetting and diffusion. A central aspect of this project is the development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential
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development of a Density Functional Theory (DFT)-accurate machine-learned interatomic potential (MLIP) for the multi-component steel system of interest. Ultimately, this simulation-driven framework will allow
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, for DFT activities Where to apply E-mail [email protected] Requirements Research FieldEngineering » Materials engineeringEducation LevelPhD or equivalent Skills/Qualifications The ideal
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
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and validate its accuracy against previous benchmarks for small molecules like PtH. This approach is general and can be directly combined with EOM-CC embedded in point charges, or in periodic DFT
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lifetimes of spins on surfaces. This approach combines electronic states obtained via a periodic quantum embedding (i.e., equation-of-motion coupled-cluster in periodic DFT, pbcEOM-CC) with a coarse-grained
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between faculty, postdoctoral researchers, PhD students, and external partners from academia and industry. The Department of Physics and Astronomy is one of the largest departments at Chalmers University