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together with material scientists providing you with energy/electronic materials and devices as well as colleagues who will complement your work with DFT, phase-field and FEM simulations. You will also
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calculations (DFT). You would like to extend them to other techniques and produce macroscopic quantities useful for "multi-scale" simulations. You are motivated by upstream research applications and would
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the CISS effect in molecular systems. Method development, potentially in the realm of time-dependent current DFT, will likely also be required as we learn about physical phenomena underlying the CISS
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. Familiarity with electronic structure and quantum chemistry methods , such as density functional theory (DFT), and their use in generating reference data for MLIPs. Experience with modern scientific
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semiconductor materials, including InP. The project will combine three complementary modeling approaches: First, the student will use density functional theory (DFT) to calculate the energies of surfactant