Materials simulation and design for hydrogen storage and biomedical applications
Advances in computing power and in computational methodology make materials simulation and design more and more powerful and indispensable. Simulation not only can provide essential understandings for existing experiments, but also can disclose and predict the structure and properties of new materials. Simulation, experiment and theory have become the three supporting pillars for modern science and technology. In this talk I will discuss three urgent world-wide concerned problems: energy, environment and health. Based on density functional theory (DFT) and
initio molecular dynamics simulations, I will present our recent research progress in hydrogen storage, functionalized magnetic nano-particle for biomedical application, and reducing toxic heavy metals in our environment. These studies are good examples of real-world simulation in practice.