MM 41: Development of Calculation Methods II
Freitag, 13. März 2026, 10:15–12:45, SCH/A251
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10:15 |
MM 41.1 |
Atomistic Framework for Glassy Polymer Viscoelasticity Across 20 Frequency Decades — •Ankit Singh, Vinay Vaibhav, Caterina Czibula, Timothy W. Sirk, and Alessio Zaccone
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10:30 |
MM 41.2 |
Clarifying the existence of a miscibility gap in platinum-palladium alloys via compositional fluctuations — •Florian Groll, Sebastian Eich, and Guido Schittz
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10:45 |
MM 41.3 |
Exploring the magnetic phase behaviour of MnAl with a novel sampling method, beginning from first principles — •Georgia A Marchant, M Nur Hasan, Rafael Vieira, Julie B Staunton, and Heike Herper
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11:00 |
MM 41.4 |
A Demonstration of the Finite-Temperature Upside-Down Adiabatic Connection with the Asymmetric Hubbard Dimer — •Vincent Martinetto, Juri Grossi, and Aurora Pribram-Jones
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11:15 |
MM 41.5 |
Towards self-consistent electrostatic corrections for charged defects in periodic boundary conditions — •Ermanno Botti, Davide Campi, Nicéphore Bonnet, and Nicola Marzari
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11:30 |
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15 min. break
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11:45 |
MM 41.6 |
Tessellation-free full charge density method for atom-centered basis sets — •Franco Moitzi, Andrei V. Ruban, Vsevolod I. Razumovskiy, and Oleg E. Peil
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12:00 |
MM 41.7 |
Machine-Learning Augmented Electronic Structure Calculations via Adaptive DFTB Parameters — •Yihua Song, Christoph Scheurer, Karsten Reuter, and Chiara Panosetti
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12:15 |
MM 41.8 |
Detecting topologically-protected surface states in doped systems using the coherent potential approximation — •Artem Chmeruk, Dylan Jones, and Liviu Chioncel
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12:30 |
MM 41.9 |
Defect-induced vibrational modes in graphene — •Iskander Mukatayev, Guillaume Radtke, and Michele Lazzeri
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