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Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 82: Electronic Structure Theory I

Donnerstag, 21. März 2024, 10:30–12:30, MA 043

10:30 O 82.1 Black-box, accurate, and efficient prediction of band structures with Koopmans functionals — •Edward Linscott, Nicola Colonna, Junfeng Qiao, and Nicola Marzari
10:45 O 82.2 Efficient but accurate approximation to the exact exchange in hybrid density functionals — •Sebastian Kokott, Volker Blum, and Matthias Scheffler
11:00 O 82.3 Surrogate models for the electron density and related scalar fieldsJoseph Abbott, •Raymond Chong, Alan Lewis, and Michele Ceriotti
11:15 O 82.4 Conventional definitions of the absolute energy reference can lead to suboptimal machine learning performance for the electronic density of states — •Wei Bin How, Sanggyu Chong, Federico Grasselli, Kevin Kazuki Huguenin-Dumittan, and Michele Ceriotti
11:30 O 82.5 Prediction of the Single Particle Electronic Hamiltonian for Periodic Systems — •Hanna Türk, Divya Suman, Jigyasa Nigam, and Michele Ceriotti
11:45 O 82.6 Electronic excited states from physically-constrained machine learningEdoardo Cignoni, •Divya Suman, Jigyasa Nigam, Lorenzo Cupellini, Benedetta Mennucci, and Michele Ceriotti
12:00 O 82.7 Algorithmic inversion on sum over poles to embed interacting many-body systems — •Alessandro Carbone, Tommaso Chiarotti, Massimo Capone, and Nicola Marzari
12:15 O 82.8 Total energies from the Klein and the Luttinger-Ward functionals: analytical benchmarking of conserving many-body approximations — •Giovanna Lani and Nicola Marzari
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