Abstract by Natalie Coy
Physics and Astronomy
Accelerating Material Discovery
Discovery of new materials---from plastics, electronics, synthetic fabrics, and metal alloys---has a tremendous impact on our quality of life. The number of possible new materials to explore is immense, numbering (at least) in the trillions. Materials scientists explore these possibilities experimentally and computationally, but both approaches would require billions of years to try all possibilities. Our goal is to speed up such simulations. One of the key challenges is to accelerate the numerical integral for computing the band energy. The numerical integral for band energy converges slowly (high accuracies require a dense integration mesh). In order to speed up the convergence, we integrate the bands analytically using a high-order polynomial interpolation method. An analysis of a quadrature extrapolation method used to accelerate the rate of convergence applied to this model will be discussed.