Hi all,
Prof. Yousung Jung is visiting the ML subgroup from KAIST. He'll talk
tomorrow at group meeting - see below for his title and abstract.
All the best,
Ian
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Title: Predictive Computations for Molecules and Materials: Theory and
Applications
Abstract: Development of new advanced materials is a key to addressing many
challenges in energy problem and future sustainability. However, usual
procedure of discovering new materials from experiments in a
trial-and-error fashion to a commercial market place can take far too long,
and accelerating this process using scalable computations would
significantly reduce the time and cost of new discovery. In achieving this
grand goal of high-throughput materials screening and design, density
functional theory offers a sweet spot between the accuracy and feasibility
for large scale computations, but the present day density functionals still
have some significant errors for many systems and also require significant
algorithmic advances to be applicable for massive screening purposes. In
part I, I will talk about some of our recent efforts to make density
functional calculations very accurate to have a predictive power and also
scale favorably with system size. In part II, I will demonstrate the
utilization of predictive simulations by showing several examples of energy
and environmental applications we have studied which can guide the
experiments.
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