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Register a new userNested Dissection Solver for Transport in 3D Nano-Electronic Devices
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The Hierarchical Schur Complement method (HSC), and the HSC-extension, have significantly accelerated the evaluation of the retarded Greens function, particularly the lesser Greens function, for two-dimensional nanoscale devices. In this work, the HSC-extension is applied to determine the solution of non-equilibrium Greens functions (NEGF) on three-dimensional nanoscale devices. The operation count for the HSC-extension is analyzed for a cuboid device. When a cubic device is discretized with $N times N times N$ grid points, the state-of-the-art Recursive Green Function (RGF) algorithm takes $mathcal{O}(N^7)$ operations, whereas the HSC-extension only requires $mathcal{O}(N^6)$ operations. %Realistic operation counts also depend on the system dimensions in $xyz$-directions and the form of contact self-energy matrix. Operation counts and runtimes are also studied for three-dimensional nanoscale devices of practical interest: a graphene-boron- nitride-graphene multilayer system, a silicon nanowire, and a DNA molecule. The numerical experiments indicate that the cost for the HSC-extension is proportional to the solution of one linear system (or one LU-factorization) and that the runtime speed-ups over RGF exceed three orders of magnitude when simulating realistic devices, such as a graphene-boron nitride-graphene multilayer system with 40,000 atoms.
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Modeling nanoscale devices quantum mechanically is a computationally challenging problem where new methods to solve the underlying equations are in a dire need. In this paper, we present an approach to calculate the charge density in nanoscale devices, within the context of the non equilibrium Greens function approach. Our approach exploits recent advances in using an established graph partitioning approach. The developed method has the capability to handle open boundary conditions that are represented by full self energy matrices required for realistic modeling of nanoscale devices. Our method to calculate the electron density has a reduced complexity compared to the established recursive Greens function approach. As an example, we apply our algorithm to a quantum well superlattice and a carbon nanotube, which are represented by a continuum and tight binding Hamiltonian respectively, and demonstrate significant speed up over the recursive method.
A large diffusive turbulent contribution to the radial impurity transport in Wendelstein 7-X (W7-X) plasmas has been experimentally inferred during the first campaigns and numerically confirmed by means of gyrokinetic simulations with the code stella. In general, the absence of strong impurity accumulation during the initial W7-X campaigns is attributed to this diffusive term. In the present work the diffusive contribution is also calculated in other stellarator plasmas. In particular, the diffusion (D) and convection (V) coefficients of carbon and iron impurities produced by ion-temperature-gradient (ITG) turbulence are obtained for W7-X, LHD, TJ-II and NCSX. The results show that, although the size of D and V can differ across the four devices, inward convection is found for all of them. For W7-X, TJ-II and NCSX the two coefficients are comparable and the turbulent peaking factor is surprisingly similar. In LHD, appreciably weaker diffusive and convective impurity transport and significantly larger turbulent peaking factor are predicted. All this suggests that ITG turbulence, although not strongly, would lead to negative impurity density gradients in stellarators. Then, considering mixed ITG/Trapped Electron Mode (TEM) turbulence for the specific case of W7-X, it has been quantitatively assessed to what degree pellet fueled reduced turbulence scenarios feature reduced turbulent transport of impurities as well. The results for trace iron impurities show that, although their turbulent transport is not entirely suppressed, a significant reduction of V and a stronger decrease of D are found. Although the diffusion is still above neoclassical levels, the neoclassical convection would gain under such conditions a greater specific weight on the dynamics of impurities in comparison with standard ECRH scenarios.
We present a parareal in time algorithm for the simulation of neutron diffusion transient model. The method is made efficient by means of a coarse solver defined with large time steps and steady control rods model. Using finite element for the space discretization, our implementation provides a good scalability of the algorithm. Numerical results show the efficiency of the parareal method on large light water reactor transient model corresponding to the Langenbuch-Maurer-Werner (LMW) benchmark [1].
We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair every 32 C atoms) the electronic structure of the bilayer does not depend on the B-N distance but on the relative occupation of the bilayer graphene sub-lattices by B and N. We found that a large built in electric field is established between layers, giving rise to an energy gap. We further investigated the transport properties and found that intra-layer electron current is weakly influenced by the presence of these dopants while the inter-layer current is significantly enhanced for biases allowing the energy alignment of N and B states. This effect leads to current rectification in asymmetric junctions.
A multiphysics finite volume method (FVM) solver, coupling neutronics and shock physics, is under development at Politecnico di Milano for the analysis of shock imploding fissile materials [1]. The proposed solver can be a useful tool to make preliminary safety assessment of subcritical plutonium experiments [2] and, more in general, to perform criticality safety evaluations in case of strongly energetic events (such as chemical explosions) involving fissile materials [3]. To this aim, a multi-group SP3 neutron transport model is coupled with a hydrodynamic shock physics model [4], suitable to describe the propagation of strong shockwaves in solid materials. The shock physics module implements a dynamic mesh to reproduce material deformations and its governing equations are written in an Arbitrary Lagrangian Eulerian (ALE) formulation to preserve the mesh quality in case of large distortions.
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