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SUMMARY:Interactive and automated exploration of reaction mechanisms
DTSTART:20170308T161500
DTEND:20170308T171500
DTSTAMP:20260405T200456Z
UID:86b99f7e48a3a9f22c0348727fcddeeb77eff91736944890a4f264e9
CATEGORIES:Conferences - Seminars
DESCRIPTION:Prof. Markus Reiher\, ETH Zurich\nA prominent focus of molecul
 ar science has been the understanding and design of functional molecules a
 nd materials. This brings about new challenges for theoretical chemistry. 
 As the electron correlation problem prevails\, we are faced with the neces
 sity to obtain theoretical results of predictable accuracy for molecules o
 f increasing size and number. Moreover\, the molecular composition\, which
  is required as input for a quantum chemical calculation\, might not be kn
 own\, but the target of a design attempt. The relevant chemical processes 
 are not necessarily known\, but need to be explored and identified. Wherea
 s parts of these challenges have already been addressed by the development
  of specific methods (such as linear scaling or high-throughput screening)
 \, the fact that an enormous multitude of structures featuring various typ
 es of electron correlation needs to be considered calls for integrated app
 roaches. This holds particularly true for predictions on complex chemical 
 processes that encode function (e.g.\, through reaction networks).\n\nIn m
 y talk\, I will discuss such challenges and present some of our latest dev
 elopments that range from automated and interactive explorative approaches
  with error control for density functional theory to automated benchmarkin
 g based on black-box density matrix renormalization group calculations inc
 luding dynamic correlation.\n\nNinth NCCR MARVEL "Distinguished Lecture"\n
 NCCR MARVEL - Events
LOCATION:MXF 1 https://plan.epfl.ch/?room==MXF%201
STATUS:CONFIRMED
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