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Session #5
August 3, 2021 @ 10:00 am - 2:00 pm
The weekly seminar is held on Zoom every Tuesday at 7am–11am PST, 10am–2pm EST, 4pm–8pm CET, 0pm-4am AEST. For each invited research group, the presentation consists of a 30-minutes talk or two 15-minutes talks, allowing students to present some recent work on DFT and/or TDDFT theory development. Each talk is preceded by a brief introduction of the presenter and followed by 10 minutes for discussion.
10:00-10:10
Introduction
- Chair: Thomas E. Baker (University of York)
10:10-10:50
DFT Surrogate modeling with the Materials Learning Algorithms (MALA) – Theoretical Background
- Presenter: Lenz Fiedler (Helmholtz-Zentrum Dresden-Rossendorf)
- Introduction by: Timothy James Callow (Helmholtz-Zentrum Dresden-Rossendorf)
- Supervisor: Attila Cangi (Helmholtz-Zentrum Dresden-Rossendorf)
10:50-11:30
Machine learning the derivative discontinuity of density-functional theory
- Presenter: Johannes Gedeon (Martin-Luther-Universität Halle-Wittenberg)
- Introduction by: Miguel Marques (Martin-Luther-Universität Halle-Wittenberg)
- Supervisor: Miguel Marques (Martin-Luther-Universität Halle-Wittenberg)
11:30-11:50
Break
11:50-12:30
Constrained Machine Learning de-orbitalization of meta-GGA exchange-correlation functionals
- Presenter: Kanun Pokharel (Tulane University)
- Introduction by: James Furness (Tulane University)
- Supervisor: Jianwei Sun (Tulane University)
12:30-13:10
Machine learning density functionals: Testing the Kohn-Sham regularizer for strongly and weakly correlated systems
- Presenter: Bhupalee Kalita (University of California, Irvine)
- Introduction by: Ryan J. McCarty (University of California, Irvine)
- Supervisor: Kieron Burke (University of California, Irvine)
13:10-13:50
Statistical learning of electron dynamics in molecular systems
- Presenter: Karnamohit Ranka (University of California, Merced)
- Introduction by: Sapana Soni (University of California, Merced)
- Supervisor: Christine Isborn (University of California, Merced)