Novel two dimensional topological materials

NAISS 2023/3-42


NAISS Large Compute

Principal Investigator:

Biplab Sanyal


Uppsala universitet

Start Date:


End Date:


Primary Classification:

10304: Condensed Matter Physics

Secondary Classification:

10407: Theoretical Chemistry



In this proposal, we intend to study novel 2D quantum systems relevant for future robust quantum technologies. This is of great importance for developing quantum computers, which will facilitate simulation of large quantum systems exponentially faster than a classical computing machine. However, a topologically robust quantum state is required. The realization and protection of these topological states in a wide variety of quantum networks is an essential task. Therefore, one needs first principles materials-specific theory to explore possible stable configurations of novel two dimensional structures. First, structures of novel 2D materials will be studied by evolution-based structure prediction algorithms coupled with ab initio density functional theory followed by the scrutiny of their stability using phonon calculations and molecular dynamics simulations. Furthermore, ab initio electronic structure calculations will be performed followed by the construction of low energy Hamiltonians using Wannierization from ab initio data. This will lead to the characterization of topological properties. Finally, quantum charge and spin transport calculations will be performed with tight-binding Hamiltonian generated from ab initio. A number of state-of-the-art codes (commercial and public domain) will be used for this project.