Methods for Large-Scale Simulations

 

Prof. Dr. Yin Guo

Department of Physics

Oklahoma State University

 

Abstract

 

There is an increasing interest in modeling large systems such as nanoparticles, condensed-phase materials and biological systems. However, despite the rapid advances in computational capability, modeling and simulation of large, complex systems at the atomic level remain a challenge. Developing efficient and accurate computational methods is a central focus in order to push the current computational capability to larger systems and longer time scales. The main focus of our research is on the development and application of computational methods for studying physical and chemical processes in large systems. In this talk, I will first describe the basic idea of multi-scale approach in large-scale simulations. I will then present our work on two topics: (1) Incorporating quantum tunneling calculations into classical molecular dynamics simulation; (2) constructing potential energy functions using an interpolative approach for studying dynamic and static properties.