MM 12: Computational Materials Modelling: Physics of Ensembles 1
Dienstag, 6. September 2022, 10:15–13:00, H44
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10:15 |
MM 12.1 |
Pinpointing Hubbard corrections to tackle inhomogenous nl subshells: The DFT+U(m) method — •Eric Macke, Iurii Timrov, Lucio Colombi Ciacchi, and Nicola Marzari
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10:30 |
MM 12.2 |
Efficient computation of optical properties of large-scale heterogeneous systems — •Joseph C. A. Prentice and Arash A. Mostofi
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10:45 |
MM 12.3 |
Converging tetrahedron method calculations for non-dissipative parts of spectral functions — •Minsu Ghim and Cheol-Hwan Park
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11:00 |
MM 12.4 |
Self-consistency in GWΓ formalism leading to quasiparticle-quasiparticle couplings — •Carlos Mejuto-Zaera and Vojtěch Vlček
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11:15 |
MM 12.5 |
Automated Corrections for Materials Design of Ionic Systems: AFLOW-CCE — •Rico Friedrich, Marco Esters, Corey Oses, Stuart Ki, Maxwell J. Brenner, David Hicks, Michael J. Mehl, Cormac Toher, and Stefano Curtarolo
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11:30 |
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15 min. break
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11:45 |
MM 12.6 |
Revealing the ambient and high-pressure phases of group IV monochalcogenides and monoxides with an evolutionary algorithm — •long nguyen and guy makov
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12:00 |
MM 12.7 |
An Open-source Interface to MP2 and Coupled-Cluster Methods for Solids for Localized Basis Set Codes — •Evgeny Moerman, Felix Hummel, Andreas Irmler, Andreas Grün-eis, and Matthias Scheffler
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12:15 |
MM 12.8 |
Wannier function perturbation theory: localized representation and interpolation of wavefunction perturbation — •Jae-Mo Lihm and Cheol-Hwan Park
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12:30 |
MM 12.9 |
Boosting first-principles molecular dynamics with orbital-free density functional theory — •Lenz Fiedler, Zhandos A. Moldabekov, Xuecheng Shao, Kaili Jiang, Tobias Dornheim, Michele Pavanello, and Attila Cangi
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12:45 |
MM 12.10 |
First-principles calculations of plasma frequency in an all-electron full-potential framework — Maria K. Pogodaeva, Sergey V. Levchenko, Vladimir P. Drachev, and •Dina Mazitova
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