To describe the interaction of a strong electromagnetic pulse and matter, one has to use the microscopic Maxwell equations with atomic level charges and currents obtained by solving the Schroedinger equation. The electron dynamics is influenced by the electromagnetic fields and vice versa, requiring a unified treatment of electrons and the electromagnetic fields by coupling the Maxwell and Schroedinger equations. Solving this on the computer is an outstanding problem because the simulation is inherently multiscale in nature, with the spatial scale of the electromagnetic field being determined by laser wavelengths of the order of one micron and the spatial scale of electron dynamics being set by the atomic radius and bond length of the order of an Angstrom. The main objective of this project is to develop a time-dependent simulation framework to describe the electron-ion dynamics and the propagation of electromagnetic waves in matter on equal footing using a time-dependent multidomain decomposition method. This approach is expected to allow the study of electronic, magnetic, optical and structural properties of materials in a unified Maxwell-quantum framework.
In addition to exploring new frontiers in simulations of time-dependent first-principles quantum mechanics to describe the interaction of electromagnetic fields and matter, the broader impacts of this project involve the training of a student and postdoc, who will have a unique opportunity to learn and demonstrate creativity in performing high-profile scientific research. This project will also involve a broad range of outreach and educational activities that include hosting high school teachers through the Vanderbilt Research Experiences for Teachers program, educating middle school students through participation in the Vanderbilt Summer Academy, engaging children in the community through nanoscience demonstrations and talks at the Nashville Adventure Science Center.
