Dr. Sebastian Matera

Projekte als Projektleiter

• SE23

  Multilevel adaptive sparse grids for parametric stochastic simulation models of charge transport

  Dr. Sebastian Matera

  Projektleiter: Dr. Sebastian Matera
  Projekt Mitglieder: Sandra Döpking
  Laufzeit: 01.06.2017 - 31.12.2019
  Status: laufend
  Standort: Freie Universität Berlin
  

  Beschreibung

  Many computational models are stochastic and the model output needs require some sort of sampling. Besides this intrinsic stochasticity, the models usually depend on a number of uncertain parameters. We develop a multi-level adaptive sparse grid strategy to address this parametric uncertainty, where the sampling effort is adjusted to the level of the sparse grid. This methodology is applied to stochastic simulation models of charge transport, as they appear in photovoltaics and photocatalysis.
  
  http://www.mi.fu-berlin.de/math/groups/ag-photo/forschung/EC-Math-SE23/index.html

• SE14

  Error-aware analysis of multi-scale reactivity models for photochemical surface reactions

  Dr. Sebastian Matera

  Projektleiter: Dr. Sebastian Matera
  Projekt Mitglieder: Sandra Döpking
  Laufzeit: -
  Status: beendet
  Standort: Freie Universität Berlin
  

  Beschreibung

  On the route to a more efficient exploitation of energy and materials, the design of new heterogenous catalysts is a central aspect, be it for the production of fine chemicals or the conversion of solar energy to fuels. Ideally, such a design is based on an atomistic understanding of the origin of catalytic activity. In order to enable this detailed undestanding, first-principles kinetic Monte Carlo approaches have been established during the last decade. Despite their success, these still have some some limitations. On the one hand, the electronic structure methods, employed to determine required rate parameters, introduce a non-negligible error into the later. On the other hand, the need for stochastic simulation and the typically large dimension of the parameter space hampers the determination of the rate determining steps by sensitivity analysis, i.e. the most interesting input for a rational catalyst design. The purpose of this project is to address the aforementioned problems by development of tools for local and global sensitivity analyses. These are applied to models from classical catalysis, but also to models for photo-catalytic processes.
  
  http://www.mi.fu-berlin.de/math/groups/ag-photo/forschung/EC-Math-SE14/index.html