Using GPU Accelerators for Parallel Simulations in Material Physics

Abstract

This work is focused on parallel simulation of electron-electron interactions in materials with non-trivial topological order (i.e. Chern insulators). The problem of electron-electron interaction systems can be solved by diagonalizing a many-body Hamiltonian matrix in a basis of configurations of electrons distributed among possible single particle energy levels – the configuration interaction method. The number of possible configurations exponentially increases with the number of electrons and energy levels; 12 electrons occupying 24 energy levels corresponds to the dimension of Hilbert space about 10. Solving such a problem requires effective computational methods and highly efficient optimization of the source code. The work is focused on many-body effects related to strongly interacting electrons on flat bands with non-trivial topology. Such systems are expected to be useful in study and understanding of new topological phases of matter, and in further future they can be used to design novel nanomaterials. Heterogeneous architecture based on GPU accelerators and MPI nodes will be used for improving performance and scalability in parallel solving problem of electron-electron interaction systems.