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SUMMARY:MARVEL Distinguished Lecture: Quantum Simulations of Sustainable E
 nergy Materials
DTSTART:20190617T161500
DTEND:20190617T171500
DTSTAMP:20260407T131747Z
UID:c3454d7ce52c4601f9078ad93d842f79f749d215dcd8b8735021a18f
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Emily A. Carter\, Dean of the School of Engineering and
  Applied Science\, Princeton University \nQuantum Simulations of Sustaina
 ble Energy Materials\n\nTwo quantum mechanics methods developed in my grou
 p over the past two-plus decades\, orbital-free density functional theory 
 (OFDFT) and embedded correlated wavefunction (ECW) theory\, are useful alt
 ernatives to conventional Kohn-Sham (KS) DFT for studying certain material
 s and phenomena of relevance for sustainable energy technologies. I will i
 ntroduce these two methods in the context of these applications\, emphasiz
 ing both their advantages and limitations. We are using OFDFT (and KSDFT) 
 molecular dynamics (MD) simulations to evaluate first wall material candid
 ates for fusion reactors and ECW theory to characterize plasmon-induced ca
 talysis by visible-light-illuminated metal nanoparticles. Insights from th
 ese 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 an
 d carbon dioxide reduction using conventional (KSDFT) quantum simulations.
  
LOCATION:SV 1717 https://plan.epfl.ch/?room==SV%201717
STATUS:CONFIRMED
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