Sort by
Refine Your Search
-
machine-learning surrogate models capable of delivering near-DFT (density functional theory) accuracy in just a few CPU seconds per structure. This approach will enable the high-throughput screening of tens
-
sensing, to improve worker/operator safety. This project will focus on using density functional theory calculations and ab initio molecular dynamics simulations. The project is a collaboration with Dr
-
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
Searches related to density functional theory dft
Enter an email to receive alerts for density-functional-theory-dft positions