Computational Engineering of Electron-Vibration Coupling Mechanisms

PI Name: 
Marco Govoni
University of Chicago/Argonne National Laboratory
Allocation Program: 
Allocation Hours at ALCF: 
60 Million
Research Domain: 
Materials Science

Solid-state technologies, light-emitting or absorbing devices, and spintronics applications strongly depend on the dynamics of excited carriers at finite temperature. The best candidate materials for these applications are routinely screened by computationally engineering their electronic properties. However, calculations of electronic structures that explicitly include the coupling between electrons and lattice vibrations (electron-phonon coupling) are rarely performed mostly due to their complexity and to the lack of an efficient implementation.

This project will develop a first-principles theoretical framework applicable to studying the electron-phonon scattering mechanisms in both technologically mature and candidate nanostructured materials, thus enabling the investigation of materials for energy and quantum applications. The scalable, integrated first principles algorithms employed in this project combined with the unique computational resources provided by Mira, Theta, and Cori will enable studies of unprecedented scope. Key outcomes of this project will be improved predictions of the properties of new energy materials such as nanostructured inorganic solar cells and thermoelectric devices that will help optimize future device performances.