Regensburg 2019 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Methods in Computational Materials Modelling (methodological aspects, numerics)

Donnerstag, 4. April 2019, 10:15–13:00, H44

Sessions: Finite temperature properties and computational spectroscopy

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
10:30 MM 34.2 The temperature dependence of surface and grain boundary energies from first principles — •Daniel Scheiber, Maxim Popov, and Lorenz Romaner
10:45 MM 34.3 Ab initio benchmark of anharmonic free energies in naphtalene — •Marcin Krynski, Nathaniel Raimbault, and Mariana Rossi
11:00 MM 34.4 Phase stability of dynamically disordered solids from first principlesJohan Klarbring and •Sergei Simak
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
  11:30 15 min. break
11:45 MM 34.6 Anharmonic Raman Spectra in Polymorphic Crystals from Density-Functional-Perturbation Theory and Machine LearningNathaniel Raimbault and •Mariana Rossi
12:00 MM 34.7 Electric Field Gradient in Ca3Mn2O7Pedro Rodrigues, Ivan Miranda, Samuel Santos, Armandina Lopes, Gonçalo Oliveira, Lucy Assali, João Pedro Araujo, and •Helena Petrilli
12:15 MM 34.8 Proton irradiation of ice in space conditions simulated via real-time TDDFT — •Daniel Muñoz-Santiburcio
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
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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