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Materials Modeling Across Scales: From First Principles Calculations to Mesoscale Physics

Amartya Banerjee, University of California-Los Angeles

Ananya Renuka Balakrishna, University of Southern California

Vikram Gavini, University of Michigan

The aim of this symposium is to bring together researchers interested in developing theoretical, numerical, and computational methods that are directed towards understanding the electronic, atomistic and mesoscopic underpinnings of materials behavior.
Areas of interest include, but are not limited to, recent progress in:
1) Numerical methods for electronic structure and atomistic calculations (ab initio and/or empirical approaches).
2) Formulation and implementation of systematic spatio-temporal coarse-graining techniques, and multiscale/multiphysics computational methods for functional materials with microstructure (plasticity, electro-magneto-mechanics, ferroelectrics, chemo-mechanical systems)
3) Numerical methods and mathematical analysis of techniques related to phase-transitions (including e.g., variational formulations, relaxation techniques), microstructure evolution (including, e.g. cluster Hamiltonian methods, phase field models and classical density functional theory) and pattern formation. 
4) Mesoscale methods including dislocation dynamics and statistical techniques.
5) Data driven approaches to multiscale simulations.
6) Applications of the above techniques for characterization of materials behavior.