NSF-CSSI-2020-Talk_Terletska-NSF_n_1931367.pdf

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.