DMSE Master's Thesis Presentation - Xiang Zhang
Friday, April 30, 2021 at 3:00pm to 4:00pmVirtual Event
Master’s Thesis Presentation
Computational Studies of PbS Quantum Dots
Friday, April 30, 2021
3:00 – 4:00 PM EST
Contact email@example.com for Zoom link.
PbS quantum dots are one of the third generation photovoltaic materials. Improving their photovoltaic efficiency requires understanding of their electronic structure. In preparation for such studies, we designed and implemented a Python library, framework and application for automating quantum chemical calculations; explored the use of machine learning and neural network potentials for speeding up quantum dot geometry relaxations; and investigated unexpected pathological behaviors during such geometry optimizations, alongside with surface energetics.
Jeffrey C. Grossman, Morton and Claire Goulder and Family Professor, Materials Science and Engineering, Massachusetts Institute of Technology