2020-02-04T19:36:27Z (GMT) by Hanan Terletska Yang Wang Ka Ming Tam

Disorder is inevitably present in real materials. Understanding and harnessing the role of disorder is critical for controlling and utilizing the functional properties of quantum systems with disorder. A careful theoretical and numerical analysis to be done is required. The product of this project is open-source MuST software for abinitio study of disorder effects in real materials. We aim to accomplish the following goals: 1) provide an open-source ab-initio numerical framework for systems with disorder; 2) Create a truly scalable multiple-scattering theory approach for the first principle study of quantum materials. 3) Expand the existing capabilities of ab initio codes to study strong disorder effects i.e., disorder-driven quantum phase transitions, transport and electron localization (currently available at model Hamiltonian level only). 4) Perform the method development to enable exploration of disorder effects in a variety of materials: disordered metals, high entropy alloys, semiconductors, and topological insulators. 5) Enable researcher to perform ab-initio calculations for disordered systems that are presently out of reach to most researchers.