Elements: The PERTURBO Package: A Community Code for Electron Interactions and Dynamics in Materials

California Institute Of Technology, Pasadena CA

Investigators

Abstract

Scientists in academia and industry are studying increasingly complex materials. Meanwhile, novel experimental probes enable unprecedented characterization of the microscopic interactions governing materials properties. This project supports the development of future versions of PERTURBO, an open-source software to study how electrons interact and move in the next generation of complex materials, which takes into account their complex atomic and electronic structures and the effects of electric and magnetic fields in the experimental probes. PERTURBO provides a set of accurate computational tools that are robust, extensively validated, sustainable, and user-oriented. Its workflows can predict with quantitative accuracy the electron interactions and dynamics in a wide range of conventional and quantum materials, with applications in electronics, optoelectronics, energy, sensing, computing, and quantum technologies. The software targets users in academia, national laboratories and industry, and leverages the current and future generations of high-performance computers. PERTURBO fills an important gap in the scientific software needed for the future development of science and technology in the United States, thus serving NSF's science mission and placing the country at the leading edge of materials and device research. PERTURBO project enables accurate studies of electron dynamics in complex materials and provides tools to interpret state-of-the-art transport and spectroscopy experiments. This project develops new theory and computational methods to predict the interactions and dynamics of electrons, phonons, spin, and excited states, in both conventional and quantum materials, using a unified framework. It additionally improves PERTURBO’s performance and memory usage, expands community engagement and integration with the cyberinfrastructure, and develops GPU parallelization and machine-learning functionalities. These efforts make PERTURBO efficient, sustainable, compatible with modern paradigms of software engineering, and prepared for the next generation of exascale and GPU supercomputers. The vision is to ensure that PERTURBO becomes the computational tool of choice for first-principles studies of electron dynamics in materials, transitioning during this 3-year project to a community code with thousands of users and many co-developers. The new workflows provided by PERTURBO advance both basic sciences (materials science, physics and chemistry) and applications in electronics, optoelectronics, energy, sensing, computing, and quantum technologies. This proposal receives funds through the Office of Advanced Cyberinfrastructure in the Computer and Information Science and Engineering Directorate and the Division of Materials Research in the Mathematical and Physical Sciences Directorate. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.