A Study of Energy and Locality Effects using Space-filling Curves

The cost of energy is becoming an increasingly important driver for the operating cost of HPC systems, adding yet another facet to the challenge of producing efficient code. In this paper, we investigate the energy implications of trading computation for locality using Hilbert and Morton space-filling curves with dense matrix-matrix multiplication. The advantage of these curves is that they exhibit an inherent tiling effect without requiring specific architecture tuning. By accessing the matrices in the order determined by the space-filling curves, we can trade computation for locality. The index computation overhead of the Morton curve is found to be balanced against its locality and energy efficiency, while the overhead of the Hilbert curve outweighs its improvements on our test system.Comment: Proceedings of the 2014 IEEE International Parallel & Distributed Processing Symposium Workshops (IPDPSW

Some open questions in TDDFT: Clues from Lattice Models and Kadanoff-Baym Dynamics

Two aspects of TDDFT, the linear response approach and the adiabatic local density approximation, are examined from the perspective of lattice models. To this end, we review the DFT formulations on the lattice and give a concise presentation of the time-dependent Kadanoff-Baym equations, used to asses the limitations of the adiabatic approximation in TDDFT. We present results for the density response function of the 3D homogeneous Hubbard model, and point out a drawback of the linear response scheme based on the linearized Sham-Schl\"uter equation. We then suggest a prescription on how to amend it. Finally, we analyze the time evolution of the density in a small cubic cluster, and compare exact, adiabatic-TDDFT and Kadanoff-Baym-Equations densities. Our results show that non-perturbative (in the interaction) adiabatic potentials can perform quite well for slow perturbations but that, for faster external fields, memory effects, as already present in simple many-body approximations, are clearly required.Comment: 15 pages, submitted to Chemical Physic

Magnetism in the single-band Hubbard model

A self-consistent spectral density approach (SDA) is applied to the Hubbard model to investigate the possibility of spontaneous ferro- and antiferromagnetism. Starting point is a two-pole ansatz for the single-electron spectral density, the free parameter of which can be interpreted as energies and spectral weights of respective quasiparticle excitations. They are determined by fitting exactly calculated spectral moments. The resulting self-energy consists of a local and a non-local part. The higher correlation functions entering the spin-dependent local part can be expressed as functionals of the single-electron spectral density. Under certain conditions for the decisive model parameters (Coulomb interaction U, Bloch-bandwidth W, band occupation n, temperature T) the local part of the self-energy gives rise to a spin-dependent band shift, thus allowing for spontaneous band magnetism. As a function of temperature, second order phase transitions are found away from half filling, but close to half filling the system exhibits a tendency towards first order transitions. The non-local self-energy part is determined by use of proper two-particle spectral densities. Its main influence concerns a (possibly spin-dependent) narrowing of the quasiparticle bands with the tendency to stabilize magnetic solutions. The non-local self-energy part disappears in the limit of infinite dimensions. We present a full evaluation of the Hubbard model in terms of quasiparticle densities of states, quasiparticle dispersions, magnetic phase diagram, critical temperatures (Tc, Tn) as well as spin and particle correlation functions. Special attention is focused on the non-locality of the electronic self-energy, for which some rigorous limiting cases are worked out.Comment: 13 pages, LaTex, 26 figures included (eps), corrected typo

Kinetic energy cascades in quasi-geostrophic convection in a spherical shell

We consider triadic nonlinear interaction in the Navier-Stokes equation for quasi-geostrophic convection in a spherical shell. This approach helps understanding the origin of kinetic energy transport in the system and the particular scheme of mode interaction, as well as the locality of the energy transfer. The peculiarity of convection in the sphere, concerned with excitation of Rossby waves, is considered. The obtained results are compared with our previous study in Cartesian geometry

Kinematic simulation for stably stratified and rotating turbulence

The properties of one-particle and particle-pair diffusion in rotating and stratified turbulence are studied by applying the rapid distortion theory (RDT) to a kinematic simulation (KS) of the Boussinesq equation with a Coriolis term. Scalings for one- and two-particle horizontal and vertical diffusions in purely rotating turbulence are proposed for small Rossby numbers. Particular attention is given to the locality-in-scale hypothesis for two-particle diffusion in purely rotating turbulence both in the horizontal and the vertical directions. It is observed that both rotation and stratification decrease the pair diffusivity and improve the validity of the locality-in-scale hypothesis. In the case of stratification the range of scales over which the locality-in-scale hypothesis is observed is increased. It is found that rotation decreases the diffusion in the horizontal direction as well as, though to a much lesser extent, in the vertical direction

Comparative study of many-body perturbation theory and time-dependent density functional theory in the out-of-equilibrium Anderson model

We study time-dependent electron transport through an Anderson model. The electronic interactions on the impurity site are included via the self-energy approximations at Hartree-Fock (HF), second Born (2B), GW, and T-Matrix level as well as within a time-dependent density functional (TDDFT) scheme based on the adiabatic Bethe-Ansatz local density approximation (ABALDA) for the exchange correlation potential. The Anderson model is driven out of equilibrium by applying a bias to the leads and its nonequilibrium dynamics is determined by real-time propagation. The time-dependent currents and densities are compared to benchmark results obtained with the time-dependent density matrix renormalization group (tDMRG) method. Many-body perturbation theory beyond HF gives results in close agreement with tDMRG especially within the 2B approximation. We find that the TDDFT approach with the ABALDA approximation produces accurate results for the densities on the impurity site but overestimates the currents. This problem is found to have its origin in an overestimation of the lead densities which indicates that the exchange correlation potential must attain nonzero values in the leads.Comment: 11 pages, 9 figure