Collaborative Research:Element: Development of MuST, A Multiple Scattering Theory based Computational Software for First Principles Approach to Disordered Materials

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The effect of disorder in materials is of great fundamental and technological interest. Disorder disrupts the periodic arrangement of atoms in perfect materials. It profoundly affects materials properties and can provide a valuable tool in changing and controlling their physical properties. The best-known example is the transistor and other silicon components which are controlled through the introduction of disorder. Quantum mechanical states in semiconductors induced by introducing impurities and disorder can dramatically increase the efficiency of solar cells. There are many other materials of potential technological interest, such as high entropy alloys, dilute magnetic semiconductors, and topological insulators where disorder plays an essential role. Being able to understand, control, and predict the disorder effects in real physical systems is essential for the development of new structural and functional materials for future technological applications. This project involves building computer software that is aimed to enable the study of disorder effects using the principles of quantum mechanics and to accelerate the discovery of materials essential for industry and information technology applications. The creation of a large community of users and developers who will accelerate this process is envisioned. This project supports interdisciplinary training and education of undergraduate and graduate students in the fields of theoretical condensed matter physics and computational materials sciences. The user community of this software will be supported through webinars, discussion groups on social media, and online tutorial materials. This award supports various training and outreach efforts, including an annual "Beowulf Boot Camp" and "Quantum Day" for high-school students, and undergraduate and graduate research opportunities. The PIs will build upon and unify decades of development of research codes for the first-principles investigation of disordered materials. These codes include the Korringa-Kohn-Rostoker Coherent Potential Approximation, which is the first principles code for the study of random alloys, and the Locally Self-consistent Multiple Scattering code, which can enable the study of extremely large disordered systems from first principles using the largest parallel supercomputers available. Strong disorder effects and Anderson localization have been studied on the model Hamiltonian level using the Typical Medium Dynamical Cluster Approximation (TMDCA). To enable the study the strong disorder effects in real system within the first-principles Locally Self-consistent Multiple Scattering formalism with cluster embedding, the project team will use the typical medium analysis of TMDCA. The software product of this project, MuST, will be made available on GitHub as a self-contained open source package with detailed online documentations. MuST will create a scalable approach for first principles studies of quantum materials that efficiently utilizes petascale and future high-performance computing resources. It will expand the user community by enabling researchers within academia and industry to perform calculations that are presently out of reach for most users. MuST will provide a computational framework for the investigation of phase transitions and electron localization in the presence of disorder in real materials and will also enable the computational study of local chemical correlation effects on the magnetic structure, phase stability, and mechanical properties of high entropy alloys and other disordered structures.This award is jointly supported by the NSF Office of Advanced Cyberinfrastructure and the Division of Materials Research within the NSF Directorate of Mathematical and Physical Sciences.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.