Am Montag (13.06.22) um 12.00 Uhr c.t. findet der nächste Termin unseres Physikalischen Kolloquiums statt.
Referent ist PD Dr. habil Thomas Hammerschmidt (ICAMS, Ruhr-Universität Bochum) zum Thema:
„Machine-learning material properties with domain knowledge of the interatomic bond„.
The computational design of materials relies on the ability to predict the stable atomic structure for a given chemical composition. At the atomic scale, electronic–structure calculations like density–
functional theory (DFT) provide robust predictions but are often limited in the exploration of chemical diversity and geometric complexity due to the numerical effort. An increasingly important
approach to overcome this limitation is modern data science with numerical representations of structure–property relationships. These are established by associating digital representations of atomic
structures with their formation energies from DFT calculations and by a numerical representation of the relations in this data set by a machine–learning (ML) model. The predictive power of the ML model strongly depends on the descriptors that represent the atomic structure. In this talk I will present recent developed descriptors that incorporate domain knowledge of the interatomic bond from a hierarchy of electronic–structure methods. The first level of domain knowledge uses simple model Hamiltonians to obtain the local density of states. The second level includes bond chemistry in terms of bond–specific model Hamiltonians from downfolded DFT eigenspectra. The third level picks up the influence of band filling via approximate bond energies. The application of these descriptors will be demonstrated for binary and ternary transition–metal alloys
Abstrakt Vortrag PD Dr. habil Thomas Hammerschmidt
Die Einführung erfolgt durch Prof. Dr. Heiko Krabbe.
Die Fakultät lädt alle Interessierten herzlich ein. Die Veranstaltung findet im Hörsaal HNB und hybrid via Zoom statt. Vor dem Kolloquium bieten wir Ihnen Kaffee und Kekse an.
Über diesen Link gelangen Sie zur Zoom-Veranstaltung (Meeting–ID: 632 5520 9938, Passwort: 526977). Alle Termine des Physikalischen Kolloquiums finden Sie hier.
Einige Eindrücke der Veranstaltung:
