O 82: Electronic Structure Theory I
Donnerstag, 21. März 2024, 10:30–12:30, MA 043
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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
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10:45 |
O 82.2 |
Efficient but accurate approximation to the exact exchange in hybrid density functionals — •Sebastian Kokott, Volker Blum, and Matthias Scheffler
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11:00 |
O 82.3 |
Surrogate models for the electron density and related scalar fields — Joseph Abbott, •Raymond Chong, Alan Lewis, and Michele Ceriotti
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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
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11:30 |
O 82.5 |
Prediction of the Single Particle Electronic Hamiltonian for Periodic Systems — •Hanna Türk, Divya Suman, Jigyasa Nigam, and Michele Ceriotti
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11:45 |
O 82.6 |
Electronic excited states from physically-constrained machine learning — Edoardo Cignoni, •Divya Suman, Jigyasa Nigam, Lorenzo Cupellini, Benedetta Mennucci, and Michele Ceriotti
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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
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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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