Fast Methods for Computing Selected Elements of the Green’s Function in Massively Parallel Nanoelectronic Device Simulations

摘要: The central computation in atomistic, quantum transport simulation consists solving the Schrodinger equation several thousand times with non-equilibrium Green's function (NEGF) equations. In NEGF formalism, a numerical linear algebra problem is identified related to of sparse inverse subset general unsymmetric matrices. computational challenge computing all diagonal entries functions, which represent electron Hamiltonian matrix. Parallel upward and downward traversals elimination tree are used perform these computations very efficiently reduce overall time for realistic nanoelectronic devices. Extensive large-scale experiments on CRAY-XE6 Monte Rosa at Swiss National Supercomputing Center BG/Q Argonne Leadership Computing Facility presented.