Atomistic Simulations for Optimizing Materials in Majorana-Based Topological Quantum Computation

Topological quantum computation relies on robust Majorana zero modes hosted in engineered semiconductor-superconductor heterostructures. Achieving high-fidelity devices requires precise control over material properties and disorder. We present an integrated atomistic simulation framework combining density functional theory (DFT) and empirical tight-binding methods to predict key electronic and structural properties of candidate material stacks. Our approach enables accurate modeling of band alignment, spin-orbit coupling, and induced superconducting gaps—critical parameters for realizing topological phases. Beyond ideal structures, we systematically incorporate realistic disorder.