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for the new green steels compositions, including impurities and tramp elements. These models should enable density-functional-theory (DFT) accurate large scale atomistic simulations of defects including
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density-functional-theory (DFT) accurate large scale atomistic simulations of defects including dislocations, grain boundaries and precipitates, as well as phase diagrams exploration. A key challenge faced
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taking the limited capacity into account. Both these tasks will rely on dynamic online optimization theory. Finally, we want to analyze the performance of all the developed methods. We will therefore focus
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