Browsing Faculty of Science by Subject "Electronic structure"
Now showing items 1-2 of 2
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Characterizing the potential energy surface of two dimensional and bulk materials using high dimensional neural network potentials
(2018-08-01)Computing material properties at the ab-initio level of detail is computationally prohibitive for large systems or long timescales. As a result, such methods cannot be used to efficiently sample configuration space. Force ... -
First principles calculations of transition metal complexes for artificial photosynthesis
(2015-08-01)Nanoscale devices using transition metals have shown promise in the renewable energy context for their robustness and scalability. In artificial photosynthetic devices, light harvesting molecules drive reactions which ...