Regensburg 2019 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 23: Methods in Computational Materials Modelling (methodological aspects, numerics)

Mittwoch, 3. April 2019, 10:15–13:15, H44

Sessions: APT and Diffusion; Method and Code Development

10:15 MM 23.1 Understanding field evaporation in atom probe tomography from a first-principles perspective — •Christoph Freysoldt, Michael Ashton, and Jörg Neugebauer
10:30 MM 23.2 Evaporation Mechanisms for Field-Ionized Surface Atoms — •Michael Ashton, Christoph Freysoldt, and Joerg Neugebauer
10:45 MM 23.3 Atomistic description of self-diffusion in molybdenumDaria Smirnova, Yanyan Liang, Grisell Diaz Leines, Sergei Starikov, Ning Wang, •Matous Mrovec, Ralf Drautz, Davide Sangiovanni, Igor Abrikosov, and Maxim Popov
11:00 MM 23.4 The Anharmonicity of Al self-diffusionRaynol Dsouza, •Liam Huber, Blazej Grabowski, and Joerg Neugebauer
11:15 MM 23.5 Kinetic Monte Carlo simulations of vacancy diffusion in non- dilute Ni-X (X=Re,W,Ta) alloys — •Maximilian Grabowski, Jutta Rogal, and Ralf Drautz
  11:30 15 min. break
11:45 MM 23.6 Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density — •Fabien Tran and Peter Blaha
12:00 MM 23.7 Advanced Path Integral Methods - Beyond the Benchmarks — •Venkat Kapil and Michele Ceriotti
12:15 MM 23.8 Performance of van der Waals Methods at Non-Equilibrium Molecular Geometries — •Dennis Barton, Yasmine Al-Hamdani, and Alexandre Tkatchenko
12:30 MM 23.9 Limitations of the DFT–1/2 method for covalent semiconductors and transition-metal oxides — •Jan Doumont, Fabien Tran, and Peter Blaha
12:45 MM 23.10 Implementation of stress tensor in LAPW method with emphasis on WIEN2k — •Kamal Belbase, Andreas Tröster, and Peter Blaha
13:00 MM 23.11 Parallelization and Acceleration of the FLEUR Code: New Possibilities for All-electron Density Functional Theory — •Uliana Alekseeva, Daniel Wortmann, and Stefan Blügel
100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2019 > Regensburg