Fourth FAIRmat Users Meeting

Session

User Talks (hybrid)

Jun 13, 2024, 1:00 PM

Lecture Hall F (Friedrich-Alexander-Universität Erlangen-Nürnberg)

6. Invited User Talk - Knowledge management and online AI training in Ga2O3 epitaxial growth development by FAIR data in NOMAD (hybrid)

Ta-Shun Chou (Leibniz-Institut für Kristallzüchtung (IKZ), Berlin, Germany)

6/13/24, 1:00 PM

In the rapidly evolving field of materials science, efficient knowledge management and advanced AI training are pivotal for the development of innovative materials. This contribution explores the integration of knowledge management and online AI training in the context of Ga₂O₃ epitaxial growth development by metal organic vapor phase epitaxy (MOVPE), leveraging FAIR data...

12. Invited Talk - Advancing Catalysis Research: from DFT studies to FAIR Data Sharing and the New Catalysis App in NOMAD (hybrid)

Julia Schumann (Physics Department and CSMB, Humboldt Universität zu Berlin)

6/14/24, 9:00 AM

This talk will be divided in 2 parts covering different examples from computational and experimental heterogeneous catalysis. In the first part, I will share the insights we gained from a systematic Density Functional Theory (DFT) dataset recently published in NOMAD. Our study reveals a new 10 electron count rule that predicts relative adsorbate stability on a range of special alloy surfaces,...

13. Invited User Talk - Low-scaling algorithms for GW and random phase approximation with numerical atomic orbitals developed in the NOMAD project (hybrid)

Antonio Delesma Diaz

6/14/24, 9:30 AM

Green's function based methods, such as the Random Phase Approximation (RPA) and the GW methods, provide an accurate prediction of the electronic structure of molecules and solid materials. The space-time formulation of the RPA and GW methods has recently re-emerged to overcome the unfavorable quartic scaling with system size of the canonical implementations [1]. Moreover, the combination of...