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MARVEL Distinguished Lecture: Quantum Simulations of Sustainable Energy Materials

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Date and time 17.06.2019 16:1517:15  
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Speaker Prof. Emily A. Carter, Dean of the School of Engineering and Applied Science, Princeton University 
Category Conferences - Seminars
Quantum Simulations of Sustainable Energy Materials

Two quantum mechanics methods developed in my group over the past two-plus decades, orbital-free density functional theory (OFDFT) and embedded correlated wavefunction (ECW) theory, are useful alternatives to conventional Kohn-Sham (KS) DFT for studying certain materials and phenomena of relevance for sustainable energy technologies. I will introduce these two methods in the context of these applications, emphasizing both their advantages and limitations. We are using OFDFT (and KSDFT) molecular dynamics (MD) simulations to evaluate first wall material candidates for fusion reactors and ECW theory to characterize plasmon-induced catalysis by visible-light-illuminated metal nanoparticles. Insights from these studies suggest optimal metal alloys both for fusion reactor walls and for photocatalysis. Time permitting I may also present selected insights into materials discovery for photo/electrocatalysis for water oxidation and carbon dioxide reduction using conventional (KSDFT) quantum simulations. 

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