Recent Developments in Nanoscale Modeling of Materials

Albert To, Shaofan Li, Xiaowei Zeng, Jay Oswald

The minisymposium will focus on the recent research and developments in theoretical formulations, numerical algorithms, and applications of nanoscale modeling and simulations of materials. Scope will span from quantum, atomistic, mesoscale, to coarse-graining methods as well as multiscale and concurrent modeling. A variety of applications and high-performance computing are encouraged to be presented as well.

Topics include (but not limited to):

• Multiscale simulations such as concurrentatomistic-continuum methods, QM/MM methods, and multiple time-scale modeling;

• Novel approaches for ab initio methods, tight-binding simulations, ensemble and non-equilibrium molecular dynamics, kinetic Monte Carlo method, and coarse-graining approximations;

• Energy landscapes, nudged elastic band method, string method, action-derived molecular dynamics, transition path sampling, dimer method, and so on;

• Applications and high-performance computing for nanoscale simulations overlapping areas between chemistry, biology, physics, materials science, and mechanics.