A Platform for Characterization and Prediction of Novel Nano-optic Phenomena
College: Liberal Arts and Sciences
Award year: 2012-2013
PI Jain will work with Dr. Sudhakar Pamidighantam at NCSA to develop a generalized platform for computational characterization and prediction of novel nano-optic phenomena. This platform will provide the Jain laboratory with key design guidelines for engineering of optical resonances and electromagnetic fields using metal/semiconductor nanostructures with utility in enhanced light harvesting, ultrasensitive sensing, and induction of non-natural light-matter interactions in materials and molecules. Grid-based electrodynamic methods such as discrete dipole approximation (DDA) and finite-difference-time-domain (FDTD), while powerful for modeling spectra and fields in such nanostructured systems, are computationally costly for systems requiring fine meshing essential for accurate reproduction of the experimental nanostructure and inclusion of the surrounding environment/substrate. This cost can be especially limiting where a muti-parameteric sweep is needed to arrive at an optimal nanostructure design. A practical computational electrodynamics platform can be made possible by use of NCSA computing infrastructure and expertise in fast parallel computation. A graduate student advised by PI Jain will work with Dr. Pamidighantam to deploy the DDA method on NCSA clusters and develop it to a stage where it will be possible to characterize and predict optical resonances of complex nanostructures being synthesized in the Jain lab and studied via single-particle spectroscopy. An image processing code will be developed for generating fine-mesh simulation geometries from electron microscopy images of nanostructures to reproduce true structure rather than employing approximate model shapes, as conventionally practiced. A major advance of this proposal will be the interfacing of computational electrodynamics with a quantum mechanical method such as time-dependent density functional theory for characterizing the effect of near-fields on optical transitions in molecules.