An accurate description of excited state properties of materials and molecules requires theoretical approaches beyond ground state density functional theory. Green’s function-based methods have been shown to provide optimal descriptions of electron-electron, electron-phonon and electron-hole interactions in a variety of systems, including nanostructures and disordered and defective materials. Pre-exascale architectures offer the appealing opportunity to expand the applicability of such methods to systems of unprecedented size and complexity. A “hybrid” paradigm for the multisite calculation of electronic properties of materials using many-body perturbation theory will be presented aiming at: i) efficient utilization of pre-exascale resources with highly optimized parallel software, and ii) implementation of flexible and heterogeneous operations, e.g. performed in the initial and final steps of large-scale calculations. We will show how to fragment the scientific workflow for the calculation of optical absorption into interoperable software building blocks, and offload expensive operations to leadership class facilities, while being remotely orchestrated by a mid-sized cluster or even a laptop. We will discuss the advantages of this paradigm related to the development of sustainable software, and provide results for the calculation of spectroscopic features of liquids and defective solids.

Multisite computations of electronic properties using many-body perturbation theory and interoperable software building blocks

2019 Spring National Meeting

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