Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

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

Wednesday, April 3, 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 molybdenum — Daria 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-diffusion — Raynol 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