Introduction of efficient non-empirical computational methods for modeling and predicting advanced materials properties is at the heart of the on-going effort to accelerate theory-guided materials discovery. The open-source software Electron-Phonon-Wannier (EPW) code offers unique capabilities for high-accuracy calculations of properties at the quantum mechanical level. In particular, EPW provides insight into the microscopic mechanisms that govern the interaction between electrons and atomic vibrations. Within this project, the existing capabilities will be extended to model a wider range of materials with complex electronic and magnetic properties. The knowledge can be used to design new-generation materials for harvesting of solar and thermal energy, making transition from electronics to spintronics, or realizing exotic states of matter. EPW will serve the broad electronic structure community of physicists, materials scientists, chemists, and engineers who work on modeling and designing next-generation materials for thermoelectric, photovoltaic, superconducting, spintronic, and other applications. The development of high-performance materials is crucial for addressing emergent societal challenges related to energy and environment, transportation, and information and communication technologies. The developed computational tools will be released under the GNU General Public License to ensure that the scientific community will directly and timely benefit from this technology. A broad spectrum of educational and outreach activities proposed within the project will promote and popularize scientific research in diverse communities. Planned hands-on workshops on EPW in the US and Europe will help create a strong EPW community for further development of the code and foster new research collaborations among participants from different countries. Interactive events for elementary school students in the upstate New York area will help attract a new generation of scientists from underrepresented groups into the STEM disciplines.
The current focus of the electronic structure community is to introduce new capabilities enabling the design of emerging high-performance materials for thermoelectric, photovoltaic, superconducting, spintronic, and other applications. Function-defining properties in these applications are notoriously difficult to evaluate with desired accuracy using present density functional theory-based methods. The aim of this project is to expand the functionalities and broaden the impact of the open-source software Electron-Phonon-Wannier (EPW) in the area of materials research. EPW, now distributed as part of the Quantum ESPRESSO suite, has emerged as a unique computational tool that offers functionalities not available in standard electronic structure packages. By combining density-functional perturbation theory and maximally-localized Wannier functions methods, EPW makes it computationally feasible to calculate millions of electron-phonon matrix elements. The proposed work will expand the current capabilities of the EPW code to modeling an important class of spin-dependent materials properties. The proposed methodological, and user-oriented objectives are chosen to align with the focal directions of the SSE program and the DMR pertaining to creation, expansion, and deployment of robust software targeting a large user base. In particular, predictive calculations of spin transport, spin relaxation, and spin dynamics can yield fundamental insights into processes at the atomic scale and provide the necessary foundation to rationally design new materials and guide experimental work. The project will also provide easy management and execution of day to day scientific experiments on large-scale computing infrastructures. The introduction of workflows for automating, storing, managing, and sharing simulations will facilitate data transparency and communication as well as advance data-driven materials design to new frontiers. Successful implementation of these objectives will substantially enhance the functionalities of the EPW code and ensure the continued growth of the EPW user community. The developed computational tools will be released under the GNU General Public License to ensure that the scientific community will directly and timely benefit from this technology. The research program will be tightly integrated with educational and outreach activities. It will enable interdisciplinary training of students in advanced electronic structure methods, computational material science, and high-performance computing. Other efforts will include science demonstrations to elementary school students, development of a special course in materials modeling to incorporate computer simulations in the Binghamton University's undergraduate and graduate curriculum, and organization of workshops to teach the underlying theory and optimal usage of the EPW code.
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.
