Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 57: Methods in Computational Materials Modelling (methodological aspects, numerics)

Donnerstag, 15. März 2018, 11:45–13:15, TC 006

Advances in Electronic Structure Calculations

	11:45	MM 57.1	DFT+U for molecular orbitals — •Christoph Freysoldt and Jörg Neugebauer
	12:00	MM 57.2	Assessment of the GLLB-SC potential for solid-state properties and attempts of improvement — •Fabien Tran, Sohaib Ehsan, and Peter Blaha
	12:15	MM 57.3	Basis Set Selection for Advanced Density Functionals and Quantum Chemistry via Compressed Sensing — •Niklas Menzel, Luca M. Ghiringhelli, Gitta Kutyniok, and Matthias Scheffler
	12:30	MM 57.4	A Compressed Sensing Approach to Kohn-Sham Density Functional Theory — •Ingo Roth, Adrian Steffens, Christian Krumnow, Luca Ghiringhelli, Matthias Scheffler, and Jens Eisert
	12:45	MM 57.5	Full Configuration Interaction Quantum Monte Carlo study of the spin polarized three dimensional uniform electron gas — •Michele Ruggeri, Pablo Lopez Rios, and Ali Alavi
	13:00	MM 57.6	Vibrational modes, phonons, and atomic relaxation in Diffusion Monte Carlo — Yu Yang Liu, •Bartholomew Andrews, and Gareth Conduit