The Division of Materials Research and the Division of Advanced Cyberinfrastructure contribute funds to this award. It supports a close interaction of theoretical and computational research to develop novel theoretical and computational methods and tools for calculating and predicting materials properties, and to use them to discover new materials with novel functionalities. The PIs will develop methods that combine a predictive computational method based on density functional theory with methods from the quantum mechanical theories of many interacting particles and methods from computer science. The PIs will focus on the discovery of new states of electrons that are predicted to exist in materials and involve new ways for electrons organize themselves. The organization obeys rules governed by topology, a mathematical theory that focuses on properties of objects that remain unchanged by deformation. While subtle, topological phases are robust being able to survive materials deformations and imperfections. These new topological states include new kinds of insulators, metals and superconductors. The new tools will enable the PIs and the community to predict specific materials with new electronic topological states that may arise in materials such as topological semimetals and superconductors. This research effort includes developing and disseminating a new software tool, TOP STUDIO, which will enhance and simplify research on material specific studies of new states of matter. Experimentalists, materials scientists and engineers in the US and in other countries will be able to use the user friendly interface of TOP STUDIO to calculate properties of compounds. The software will enable education on topological properties of electrons in solids at advanced undergraduate and graduate levels. The project will involve and train graduate students and postdocs who will receive a unique interdisciplinary training in computational and theoretical condensed matter physics and materials. Providing well-written objected oriented modern software, using a standardized interface will allow for broader participation of the community in this research area and for educating the next generation.
TECHICAL SUMMARY The Division of Materials Research and the Division of Advanced Cyberinfrastructure contribute funds to this award. It supports development of new computational methods combining robust electronic structure methods with an advanced many-body theory and machine learning algorithms. The main objective of this project is to develop and implement new methods for the search and discovery of advanced quantum materials with novel magnetic, superconducting and transport characteristics that rely on topologically protected states. The search includes materials that are Weyl-Dirac semimetals and topological superconductors. The research nurtures the close interaction between theory and computation. The computational approach is based on density functional theory, which is able to predict some properties of many materials including metals and semiconductors, combined with dynamical mean field theory, which includes some effects of strong correlation. To tackle the variety of interactions needed to discover various topological phases in real materials new theoretical methods, powerful algorithms, and computer programs will be developed. Linear response theory will be utilized in order to predict full wave vector and frequency dependent interactions controlling topological superconductivity phenomena. Floquet theory will be used to study topological phases induced by time-dependent fields. The resulting software will contribute to the tools used to search, predict, and discover new materials with topologically protected states of electrons. The new TOP STUDIO software will be created with a user-friendly interface designed to allow materials exploration by non-experts, by materials scientists and engineers and by theoretical solid-state physicists. TOP STUDIO will promote teaching, training and learning with an educational mode, which can be used to teach students about topological states of quantum matter to students using visualization techniques.
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.
