||When linking structures to properties, one often needs to span very disparate time and length-scales, from atomistics (lattice vibrations, lattice constant) up to the mesoscale (diffusive time, microstructure), and beyond. This poses a considerable challenge to conventional, single-scale, simulation techniques. For example, molecular dynamics can access microseconds on millions of atoms, while phase field models, by construction, operate at length scales where atomistic effects are averaged out. Bridging across such gaps while preserving and upscaling the relevant physics is one of the most pressing challenges in computational materials science, one whose solution requires the introduction of novel computational paradigms that spans multiple time and length-scales.
This symposium will provide a forum for the computational materials science community to present state-of-the-art attempts at addressing different challenges pertaining to multiscale materials modeling and scale-bridging. The primary goal of this symposium is to bring together researchers across disciplines – from materials science, physics, chemistry, applied mathematics, to computational science – working on various aspects of scale-bridging to foster exchange of ideas and to promote the widespread use of the new methods in the materials science community at large.
Topics of interest include (but are not limited to):
1. Bridging timescales: such as Accelerated Molecular Dynamics, Adaptive Kinetic Monte Carlo, acceleration techniques for ab initio MD and methods for computational kinetics
2. Bridging lengthscales: such as Atomistic/continuum coupling, Quasi-continuum methods, large-scale/linear-scaling DFT and tight-binding, and adaptive resolution methods
3. Bridging physics: approaches involving concurrent/sequential multi-physics coupling, frameworks embedding different scale physics (e.g., DFT into empirical potentials)
4. Novel strategies coupling atomistic and mesoscale approaches: such as phase-field crystals, general coarse-graining/upscaling strategies, and parameter estimation from coarse-graining.
5. Computational/algorithmic aspects of scale-bridging and benchmark studies
The symposium solicits contributions addressing either the development of scale-bridging techniques and/or the application of these techniques to specific materials research problems.
Confirmed invited speakers include (more to come):
-Arthur Voter, Los Alamos National Laboratory
-Normand Mousseau, Université de Montréal,
-Harold Park, Boston University
-Vikram Gavini, University of Michigan
-Ken Elder, Oakland University
-Richard Henning, University of Florida