no code implementations • 27 Nov 2023 • Mario Boley, Felix Luong, Simon Teshuva, Daniel F Schmidt, Lucas Foppa, Matthias Scheffler
Materials discovery driven by statistical property models is an iterative decision process, during which an initial data collection is extended with new data proposed by a model-informed acquisition function--with the goal to maximize a certain "reward" over time, such as the maximum property value discovered so far.
no code implementations • 26 Mar 2023 • Daniel T. Speckhard, Christian Carbogno, Luca Ghiringhelli, Sven Lubeck, Matthias Scheffler, Claudia Draxl
The ultimate precision is reached with an infinitely large basis set, i. e., in the limit of a complete basis set (CBS).
2 code implementations • 25 Mar 2023 • Marcel F. Langer, Florian Knoop, Christian Carbogno, Matthias Scheffler, Matthias Rupp
The Green-Kubo (GK) method is a rigorous framework for heat transport simulations in materials.
no code implementations • 16 Feb 2021 • Lucas Foppa, Luca M. Ghiringhelli, Frank Girgsdies, Maike Hashagen, Pierre Kube, Michael Hävecker, Spencer J. Carey, Andrey Tarasov, Peter Kraus, Frank Rosowski, Robert Schlögl, Annette Trunschke, Matthias Scheffler
Heterogeneous catalysis is an example of a complex materials function, governed by an intricate interplay of several processes, e. g., the different surface chemical reactions, and the dynamic re-structuring of the catalyst material at reaction conditions.
Materials Science
1 code implementation • 30 Jan 2020 • Benjamin Regler, Matthias Scheffler, Luca M. Ghiringhelli
Mutual information determines the relevance of features in terms of their joint mutual dependence to the property of interest.
1 code implementation • 23 Jan 2018 • Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, Matthias Scheffler
Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for photovoltaics, fuel cells, and many other applications.
Materials Science