New parallelization strategy for multiscale electrodynamics at the nanoscale

Sukharev, Maxim (Arizona State University)

Electromagnetic and Acoustics Applications

The research in nanoplasmonics has attracted an appreciable interest from various sides of the scientific community including physics, materials science, chemistry, and biology. At the heart of the primary interest in plasmonics is the strong electromagnetic field localization at resonant frequencies corresponding to surface plasmon-polariton modes. Due to remarkable progress in nanomanufacturing experimental capabilities have achieved tremendous spatial precision when building plasmonic systems ranging from nanoparticles of various shapes to metasurfaces comprised of periodic arrays of nanoparticles and/or nanoholes of different geometry. Even though characteristic quality factors of plasmon modes are relatively low, large local field enhancements make such systems very attractive for numerous applications in chemistry and biology.

Furthermore, the strong field localization at resonant frequencies means small mode volumes, which in turn opened up a new research direction now commonly referred to as polaritonic chemistry. By utilizing plasmonic systems as resonant cavities one can investigate how optics of quantum emitters (such as molecular aggregates, quantum dots, transition metal dichalcogenide monolayers, etc.) changes. When the coupling strength between ensembles of quantum emitters and a local electromagnetic field surpasses all the damping rates, the system enters the strong coupling regime forming polaritonic states, which have properties of both light and matter. In addition to various fundamental questions arising from modeling, it has been shown that such materials can lead to modified chemistry. As we advance our understanding of physics of such systems the need for multiscale simulations arises. The major challenge is to combine Maxwell's equations with quantum dynamics pertaining to quantum emitters driven electromagnetic radiation, which results in a highly unbalanced load of multiple processors when done conventionally. In this work we discuss a new approach recently developed in our group that allows simulating a large number of molecules with ro-vibrational degrees of freedom explicitly taken into account in time domain directly coupled to Maxwell's equations in three dimensions. We present our results using HPCM machines ERDC Onyx and AFRL DSRC Mustang.

This work is sponsored by the Air Force Office of Scientific Research under Grants No. FA9550-19-1-0009 and FA9550-22-1-0175.