MuST: A Multiple Scattering Theory based Computational Package for the First Principles Study of Disordered Materials

The effect of disorder in materials is of great fundamental and technological interest. Disorder disrupts the periodic arrangement of atoms in perfect materials.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, called MuST, 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. 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.