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dynamics (MD) simulations capable of probing hydrogen diffusion and trapping at interfaces in the presence of tramp elements with near-DFT accuracy Collaborate closely with a broad team of researchers from
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closely related discipline. You have a strong background and prior experience in atomistic and molecular simulation techniques, specifically density functional theory (DFT) and molecular dynamics (MD
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predictive MD simulations capable of resolving atomic-scale LCI mechanisms with near-DFT accuracy Investigate how silicon suppresses LCI, including its effects on grain boundary site competition and the
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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 molecular magnetic materials lags behind these experimental breakthroughs. DFT fails to capture strong correlation, while wave function-based methods are computationally prohibitive for strongly-correlated
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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