Session Code: AJ

Minisymposium Title: Numerical Methods in Multiscale Materials Modelling

Minisymposium Description: Multiscale methods are of central importance in the efficient simulation of materials, but it is now evident that the development of robust, scalable methods requires coordinated progress in modelling and numerical analysis. The aim of this minisymposium is to bring together researchers working with knowledge of computational statistical mechanics, molecular dynamics, and stochastic numerics to explore state-of-the-art development in the methodology of multiscale materials modelling, in order to foster closer contact and facilitate the exchange of ideas and expertise across the different areas.

Minisymposium Organizer: Vagelis Harmandaris, Benedict Leimkuhler, Xiaocheng Shang

Ellad B. Tadmor, University of Minnesota, USA-Modeling Multiple Length and Time Scales in Contact Problems
Noam Bernstein, Naval Research Laboratory, USA-Efficient and Robust Free Energy Calculations in Materials
Vagelis Harmandaris-From Atomistic to Systematic Coarse-Grained Models for Molecular Systems
Carsten Hartmann-Optimal Control and Filtering of Multiscale Systems
Charles Matthews- Integrators for Non-Separable Hamiltonians
Xiaocheng Shang-On the Numerical Treatment of Dissipative Particle Dynamics and Related Systems: An Adaptive Formulation
Gabriel Stoltz-Error Estimates for Transport Coefficients in Molecular Dynamics
Jianfeng Lu, New York University, USA-Surface Hopping Algorithms for Mixed Quantum-Classical Dynamics
Benedict Leimkuhler-Accurate Thermal Control with Quantum Forces
Dimitris Tsagkarogiannis-Coarse-Graining Strategies for Polymeric Systems

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