Materials by design and the exciting role of quantum computation/simulation

摘要

It is now well-recognized that we are witnessing a golden age of innovation with novel materials, with discoveries important for both basic science and device applications—some of which will be treated at this Workshop. In this talk, we discuss the role of computation and simulation in the dramatic advances of the past and those we are witnessing today. We will also describe the growing acceptance and impact of computational materials science as a major component of materials research and its import for the future. In the process, we will demonstrate how the well-recognized goal driving computational physics/computational materials science—simulations of ever-increasing complexity on more and more realistic models—has been brought into greater focus with the introduction of greater computing power that is readily available to run sophisticated and powerful software codes like our highly precise full-potential linearized augmented plane wave (FLAPW) method, now also running on massively parallel computer platforms.We will then describe some specific advances we are witnessing today, and computation and simulation as a major component of quantum materials design and its import for the future, with the goal—to synthesize materials with desired properties in a controlled way via materials engineering on the atomic scale. The theory continues to develop along with computing power. With the universality and applicability of these methods to essentially all materials and properties, these simulations are starting to fill the increasingly urgent demands of material scientists and engineers.