Towards ab-initio simulations of nanowire field-effect transistors

An atomistic quantum transport simulator based on density functional theory is presented in this paper. It employs CP2K for the construction of the Hamiltonian and overlap matrices. The electron density and current in the conduction band is computed by solving a wave function equation using a sparse linear solver. To determine the open boundary conditions, a highly efficient extension of the parallel FEAST algorithm has been implemented. As an application, a Si NWFET consisting of more than 10,000 atoms has been simulated.