MM 34: Methods in Computational Materials Modelling (methodological aspects, numerics)
Thursday, April 4, 2019, 10:15–13:00, H44
Sessions: Finite temperature properties and computational spectroscopy
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10:15 |
MM 34.1 |
Tight-binding insight in phase stabilities of magnetic iron — •Ning Wang, Thomas Hammerschmidt, Tilmann Hickel, Jutta Rogal, and Ralf Drautz
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10:30 |
MM 34.2 |
The temperature dependence of surface and grain boundary energies from first principles — •Daniel Scheiber, Maxim Popov, and Lorenz Romaner
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10:45 |
MM 34.3 |
Ab initio benchmark of anharmonic free energies in naphtalene — •Marcin Krynski, Nathaniel Raimbault, and Mariana Rossi
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11:00 |
MM 34.4 |
Phase stability of dynamically disordered solids from first principles — Johan Klarbring and •Sergei Simak
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11:15 |
MM 34.5 |
The driving force behind the distortion of 1D monatomic chains - Peierls theorem revisited — •Daniela Kartoon, Uri Argaman, and Guy Makov
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11:30 |
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15 min. break
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11:45 |
MM 34.6 |
Anharmonic Raman Spectra in Polymorphic Crystals from Density-Functional-Perturbation Theory and Machine Learning — Nathaniel Raimbault and •Mariana Rossi
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12:00 |
MM 34.7 |
Electric Field Gradient in Ca3Mn2O7 — Pedro Rodrigues, Ivan Miranda, Samuel Santos, Armandina Lopes, Gonçalo Oliveira, Lucy Assali, João Pedro Araujo, and •Helena Petrilli
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12:15 |
MM 34.8 |
Proton irradiation of ice in space conditions simulated via real-time TDDFT — •Daniel Muñoz-Santiburcio
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12:30 |
MM 34.9 |
Computation of NMR shifts for paramagnetic solids including zero-field-splitting: significant effects beyond the contact shifts — •Arobendo Mondal and Martin Kaupp
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12:45 |
MM 34.10 |
Characterization of local structure using a mixed radial, orientational three-body correlation function — •Martin H. Mueser and Sergey V. Sukhomlinov
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