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Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 67: Methods in Computational Materials Modelling (methodological aspects, numerics)

Thursday, March 15, 2018, 17:30–19:00, TC 006

Method development

17:30 MM 67.1 Linear Scaling first-principles constant pressure molecular dynamics in Conquest — •Zamaan Raza, Shereif Mujahed, David Bowler, and Tsuyoshi Miyazaki
17:45 MM 67.2 Treatments of disorder within electronic structure calculations — •Alberto Marmodoro and Hubert Ebert
18:00 MM 67.3 Multilevel Adaptive Sparse Grids for parametric stochastic materials models — •Sandra Döpking, Daniel Strobusch, Christoph Scheurer, and Sebastian Matera
18:15 MM 67.4 How to simulate nuclear quantum effects accurately at the cost of molecular dynamics — •Venkat Kapil, Jörg Behler, Joost VandeVondele, and Michele Ceriotti
18:30 MM 67.5 Workflows and provenance tracking for high-throughput computational materials discovery — •Martin Uhrin, Sebastiaan Huber, Giovanni Pizzi, and Nicola Marzari
18:45 MM 67.6 Effective treatment of formation energies for automated high-throughput computational materials design — •Rico Friedrich, Cormac Toher, Andrew Supka, Marco Fornari, Marco Buongiorno Nardelli, and Stefano Curtarolo
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