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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
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11:45 | MM 57.1 | DFT+U for molecular orbitals — •Christoph Freysoldt and Jörg Neugebauer |
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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 |
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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 |
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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 |
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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 |
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13:00 | MM 57.6 | Vibrational modes, phonons, and atomic relaxation in Diffusion Monte Carlo — Yu Yang Liu, •Bartholomew Andrews, and Gareth Conduit |