Multiscale modelling methodologies build macroscale models of materials with complicated fine microscale structure. We propose a methodology to derive boundary conditions for the macroscale model of a prototypical non-linear heat exchanger. The deriv
ed macroscale boundary conditions improve the accuracy of macroscale model. We verify the new boundary conditions by numerical methods. The techniques developed here can be adapted to a wide range of multiscale reaction-diffusion-advection systems.
Massive parallelisation has lead to a dramatic increase in available computational power. However, data transfer speeds have failed to keep pace and are the major limiting factor in the development of exascale computing. New algorithms must be develo
ped which minimise the transfer of data. Patch dynamics is a computational macroscale modelling scheme which provides a coarse macroscale solution of a problem defined on a fine microscale by dividing the domain into many nonoverlapping, coupled patches. Patch dynamics is readily adaptable to massive parallelisation as each processor can evaluate the dynamics on one, or a few, patches. However, patch coupling conditions interpolate across the unevaluated parts of the domain between patches, and are typically reevaluated at every microscale time step, thus requiring almost continuous data transfer. We propose a modified patch dynamics scheme which minimises data transfer by only reevaluating the patch coupling conditions at `mesoscale time scales which are significantly larger than the microscale time of the microscale problem. We analyse the error arising from patch dynamics with mesoscale temporal coupling as a function of the mesoscale time interval, patch size, and ratio between the microscale and macroscale.
Coarse grained, macroscale, spatial discretisations of nonlinear nonautonomous partial differentialdifference equations are given novel support by centre manifold theory. Dividing the physical domain into overlapping macroscale elements empowers the
approach to resolve significant subgrid microscale structures and interactions between neighbouring elements. The crucial aspect of this approach is that centre manifold theory organises the resolution of the detailed subgrid microscale structure interacting via the nonlinear dynamics within and between neighbouring elements. The techniques and theory developed here may be applied to soundly discretise on a macroscale many dissipative nonautonomous partial differentialdifference equations, such as the forced Burgers equation, adopted here as an illustrative example.
We consider one dimensional lattice diffusion model on a microscale grid with many discrete diffusivity values which repeat periodicially. Computer algebra explores how the dynamics of small coupled `patches predict the slow emergent macroscale dynam
ics. We optimise the geometry and coupling of patches by comparing the macroscale predictions of the patch solutions with the macroscale solution on the infinite domain, which is derived for a general diffusivity period. The results indicate that patch dynamics is a viable method for numerical macroscale modelling of microscale systems with fine scale roughness. Moreover, the minimal error on the macroscale is generally obtained by coupling patches via `buffers that are as large as half of each patch.
Developments in dynamical systems theory provides new support for the macroscale modelling of pdes and other microscale systems such as Lattice Boltzmann, Monte Carlo or Molecular Dynamics simulators. By systematically resolving subgrid microscale dy
namics the dynamical systems approach constructs accurate closures of macroscale discretisations of the microscale system. Here we specifically explore reaction-diffusion problems in two spatial dimensions as a prototype of generic systems in multiple dimensions. Our approach unifies into one the modelling of systems by a type of finite elements, and the `equation free macroscale modelling of microscale simulators efficiently executing only on small patches of the spatial domain. Centre manifold theory ensures that a closed model exist on the macroscale grid, is emergent, and is systematically approximated. Dividing space either into overlapping finite elements or into spatially separated small patches, the specially crafted inter-element/patch coupling also ensures that the constructed discretisations are consistent with the microscale system/PDE to as high an order as desired. Computer algebra handles the considerable algebraic details as seen in the specific application to the Ginzburg--Landau PDE. However, higher order models in multiple dimensions require a mixed numerical and algebraic approach that is also developed. The modelling here may be straightforwardly adapted to a wide class of reaction-diffusion PDEs and lattice equations in multiple space dimensions. When applied to patches of microscopic simulations our coupling conditions promise efficient macroscale simulation.
Carrier-mediated exchange coupling, known as Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction, plays a fundamental role in itinerant ferromagnetism and has great application potentials in spintronics. A recent theorem based on the imaginary-time meth
od shows that the oscillatory RKKY interaction becomes commensurate on bipartite lattice and predicts that the effective exchange coupling is always ferromagnetic for the same sublattice but antiferromagnetic for opposite sublattices. We revisit this important problem by real- and imaginary-time methods and find the theorem misses important contributions from zero modes. To illustrate the importance of zero modes, we study the spin susceptibility in graphene nanoribbons numerically. The effective exchange coupling is largest on the edges but does not follow the predictions from the theorem.
The effects of magnetic doping on a EuB_6 single crystal were investigated based on magnetic and transport measurements. A modest 5% Sm substitution for Eu changes the magnetic and transport properties dramatically and gives rise to concurrent antife
rromagnetic and metal-insulator transitions (MIT) from ferromagnetic MIT for EuB6. Magnetic doping simultaneously changes the itinerant carrier density and the magnetic interactions. We discuss the origin of the concurrent magnetic MIT in (Eu,Sm)B_6.
We revisit correlation effects in doped metallic zigzag carbon nanotubes by using both the one-loop renormalization group and non-perturbative bosonization techniques. Note that, if a nanotube is placed near a conducting plate, the long-range Coulomb
interactions are screened and the resulting short-range interactions can be modelled by on-site and nearest-neighbor repulsive interactions $U$, $V$ and $V_{perp}$ respectively. Using both analytic and numeric means, we determine the phase diagram of the ground states. For $U/t<0.5$ ($t$ is the hopping strength), dynamical symmetry enlargement occurs and the low-energy excitations are described by the SO(6) Gross-Neveu model. However, for realistic material parameters $U/t sim mathcal{O}(1)$, the charge sector decouples but there remains an enlarged SO(4) symmetry in the spin sector.
We derive a Hamiltonian for a two-leg ladder which includes an arbitrary number of charge and spin interactions. To illustrate this Hamiltonian we consider two examples and use a renormalization group technique to evaluate the ground state phases. Th
e first example is a two-leg ladder with zigzagged legs. We find that increasing the number of interactions in such a two-leg ladder may result in a richer phase diagram, particularly at half-filling where a few exotic phases are possible when the number of interactions are large and the angle of the zigzag is small. In the second example we determine under which conditions a two-leg ladder at quarter-filling is able to support a Tomanaga-Luttinger liquid phase. We show that this is only possible when the spin interactions across the rungs are ferromagnetic. In both examples we focus on lithium purple bronze, a two-leg ladder with zigzagged legs which is though to support a Tomanaga-Luttinger liquid phase.
We investigate a metallic zigzag carbon nanotube by means of a Hubbard model which includes both on-site and nearest neighbour interactions. Assuming weak interactions, a renormalization group analysis of the equivalent two-leg ladder followed by bos
onization and refermionization results in a Gross-Neveu model with an enlarged symmetry relative to the original Hamiltonian. For the undoped case the symmetry of the Gross-Neveu model is SO(8), but for the doped case the particle-hole symmetry is broken and the symmetry reduces to SO(6). Four ground state phases are found in the undoped carbon nanotube with repulsive interactions, a d-wave Mott insulator, an s-wave Mott insulator, a p-density wave and a charge density wave. The doped case has two ground state phases, a d-wave superconductor and a phase where a p-density wave and a charge density wave co-exist. We also explore the global phase diagram with a general interaction profile and find several additional states, including a chiral current phase where current flows around the nanotube along the zigzag bonds.
