The symposium will focus on recent advances in algorithm development of novel atomistic simulation methodologies, both at the level of electronic structure calculations and of empirical-potential-based simulations, and on their applications. The symposium will be centered on methods that aim at addressing size and time-scale limitations of conventional techniques, two problems that often severely limit the scope of atomistic simulations in materials science.
As a first-principle method, density functional theory (DFT) has become an invaluable tool for materials modeling. However, with conventional implementation of Kohn-Sham DFT, one is usually limited to systems containing at most several hundred atoms. On the other hand, to model materials, it would often be desirable to study systems containing tens of thousands of atoms, or even more. In recent years, tremendous progress towards relaxing the time and length-scale limitations has been made in the DFT community. This symposium will address these new exciting advances in DFT by bringing experts from diverse fields such as orbital-free DFT, time-reversible ab-initio molecular dynamics, quasi-continuum DFT, and hybrid quantum/classical modeling.
At the other end of the spectrum, Molecular Dynamics (MD) algorithms based on empirical or semi-empirical potentials allow for greatly extended simulation sizes and times. Indeed, MD can be highly efficiently parallelized through domain decomposition, so that remarkably large systems can be efficiently simulated. However, these traditional algorithms are not suitable to study long time phenomena, such as defect diffusion, as they become communication bound. In systems where the dynamics are activated, i.e., where the dynamics consist of long periods of uneventful vibrational motion, punctuated by rare topological transitions, advanced simulation techniques, such as accelerated molecular dynamics and kinetic Monte Carlo methods, can be leveraged to extend the simulation times up to experimentally relevant scales. These methods often provide invaluable insight into the microstructural evolution of materials. The symposium will focus on recent advances in the development of these accelerated techniques, such as adaptive KMC methods, and on the new physics that can be learned as the timescale horizon is pushed further.