It will take place on Monday, June 17, 2019, 16.15 pm, at EPFL, room SV1717.
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.
About the speaker
Emily A. Carter is the Dean of the School of Engineering and Applied Science and the Gerhard R. Andlinger Professor in Energy and the Environment, as well as a Professor in the Department of Mechanical and Aerospace Engineering and the Program in Applied and Computational Mathematics at Princeton University. She is an associated faculty member in Chemistry, Chemical and Biological Engineering, the Princeton Institute for Computational Science and Engineering (PICSciE), the Princeton Environmental Institute (PEI), the Princeton Institute for the Science and Technology of Materials (PRISM), and the Andlinger Center for Energy and the Environment (ACEE). She was the Founding Director of the Andlinger Center from 2010-2016.
For more details: authorized biography
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