SI2-SSE: A parallel computing framework for large-scale real-space and real-time TDDFT excited-states calculations

University Of Massachusetts Amherst, Amherst MA

Investigators

Abstract

The ability to control electronic materials and understand their properties has been a driving force for technological breakthroughs. The technology for electronic devices has been on a rapidly rising trajectory since the 1960s with the ability to fabricate ever smaller silicon transistors (`Moore's Law'), with today's device sizes in the nanometer range. With the rise of nanotechnology, atom-by-atom quantum simulations of emerging materials are becoming increasingly important to reliably supplement the current experimental investigations. Modeling and simulations of atomic systems are essential to assist the everyday work of numerous engineers and scientists and can universally impact a wide range of disciplines (engineering, physics, chemistry, and biology) spanning the technological fields of computing, sensing and energy. This project will accelerate the development of quantum technologies and their impacts in the global economy. A new software will be produced to help capture many fundamental quantum effects which are increasingly important in nanotechnology for exploring and prototyping new revolutionary electronic materials and devices. This project aims at developing and offering a new open source software, NESSIE, that can address the modern challenges encountered in material and device nano-engineering applications. NESSIE will use the most cost-effective method to perform excited states calculations, the time-dependent density functional theory (TDDFT), in conjunction with a novel combination of numerical algorithms and physical and mathematical modeling techniques. NESSIE will be capable of performing excited-state TDDFT calculations using full-potential (all-electron) in real-space (using finite element) and real-time. A new hierarchical parallelization strategy will allow NESSIE to tackle unprecedented atomistic finite size systems at this level of theory. The outcome of this project will open new perspectives for addressing the numerical challenges in real-time TDDFT excited-states calculations to operate the full range of electronic spectroscopy, and study the nanoscopic many-body effects in arbitrary complex molecules and very large-scale finite-size nanostructures. It is expected that the NESSIE software and associated numerical components will become a new valuable new tool for the scientific community, that could be applied to investigate the fundamental electronic properties of numerous nanostructured materials. This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer & Information Science and Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.