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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology



Thursday, 17 December 2020
(at 13:00 in room Zoom meeting)
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Construction and applications of atomic scale models for materials

Professor Paul Erhart


Chalmers University of Technology, Gothenburg, Sweden
   






Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. In this talk, I will discuss methods for the systematic construction of such models as well as their application in various scenarios. Special emphasis will be put on the hiphive and icet software packages that we have developed over course of several years for this purpose. In this context, I will discuss the efficacy and efficiency of several state-of-the-art regression and feature selection methods, including methods routed in Bayesian statistics such as automatic relevance detection regression.

Announcement (pdf)


Invited by G. Cuniberti

Within the nanoSeminar

last modified: 2021.05.05 Wed
author: webadmin