EAGER: Scalable PetaScale Computing for Dielectric Response in Biophysical, Optomechanical, and Geophysical Systems

Yale University, New Haven CT

Investigators

Abstract

Intellectual Merit There is a wide range of phenomena wherein intermolecular forces between inhomogeneous media influence both microscopic and macroscopic behavior. The examples span a range of phenomena in the biological, engineering and physical sciences and the underlying interactions?Van der Waals/Dispersion forces?are simply described but formulated in a manner that makes quantitative predictions computationally costly and hence limits their range of applicability. Moreover, in all applications the continuous theory of dispersion force interactions due to Lifshitz (1) becomes cumbersome if not intransigent when the dielectric properties are inhomogeneous, (2) is strongly limited by accurate knowledge of the underlying dielectric properties and (3) breaks down at exchange photon wavelengths of the order of a nanometer and yet we understand that the nanostructure of materials has a controlling influence on their properties. Finally, in many applications, such as a resonant interaction between dielectric bodies or control of flocculation in a suspension or manipulation of biomembranes, real time calculations of spatiotemporal varying materials is required. Thus, a petascale computational approach is required to achieve significant speedups through introduction of fast iteration processes via the use of novel iterated integral equation techniques including conversion between Fredholm-type integral equations of the 1st and 2nd kinds. It is estimated that the latter speedups will be of order 10 or so, while parallel multi-domain decomposition methods give speedups nearly of order N^3 where N is the number of decomposed domains. By exploring a computational rubric and the basic core dielectric data needs to attack these problems using both direct and inverse scattering methods, this work will advance both computational science and the science that relies upon it. Broader Impacts A subset of the broader impacts of this work include: (a) The high efficiency use of petascale computing via highly parallel domain decomposition techniques that split dielectric problems into sub-problems; (b) Establishment of the important dielectric materials properties of wide interest across many areas of science and engineering; (c)Building on coupling sophisticated technologies from various aspects of nanotechnology based on our experience with diverse layered materials and computing in many settings; (d) Training a student and post doc in these cutting-edge fields that will provide them the ability to take many directions in research and hence give them marketable broad-based skills; and (e) Establishment of strong ties with government and university labs as well as industry to enable the widest possible dissemination and use of these results.