Search results for "Scaling"
showing 10 items of 754 documents
An orbital-invariant internally contracted multireference coupled cluster approach.
2011
We have formulated and implemented an internally contracted multireference coupled cluster (ic-MRCC) approach aimed at solving two of the problems encountered in methods based on the Jeziorski-Monkhorst ansatz: (i) the scaling of the computational and memory costs with respect to the number of references, and (ii) the lack of invariance of the energy with respect to rotations among active orbitals. The ic-MRCC approach is based on a straightforward generalization of the single-reference coupled cluster ansatz in which an exponential operator is applied to a multiconfigurational wave function. The ic-MRCC method truncated to single and double excitations (ic-MRCCSD) yields very accurate pote…
The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations.
2008
Large scale coupled-cluster benchmark calculations have been carried out to determine the barrier height of the F+H2 reaction as accurately as possible. The best estimates for the barrier height of the linear and bent transition states amount to 2.16 and 1.63 kcal/mol, respectively. These values include corrections for core correlation, scalar-relativistic effects, spin-orbit effects, as well as the diagonal Born-Oppenheimer correction. The CCSD(T) basis-set limits are estimated using extrapolation techniques with augmented quintuple and sextuple-zeta basis sets, and remaining N-electron errors are determined using coupled-cluster singles, doubles, triples, quadruples calculations with up t…
Scaling behaviour of non-hyperbolic coupled map lattices
2006
Coupled map lattices of non-hyperbolic local maps arise naturally in many physical situations described by discretised reaction diffusion equations or discretised scalar field theories. As a prototype for these types of lattice dynamical systems we study diffusively coupled Tchebyscheff maps of N-th order which exhibit strongest possible chaotic behaviour for small coupling constants a. We prove that the expectations of arbitrary observables scale with \sqrt{a} in the low-coupling limit, contrasting the hyperbolic case which is known to scale with a. Moreover we prove that there are log-periodic oscillations of period \log N^2 modulating the \sqrt{a}-dependence of a given expectation value.…
A finite size scaling study of the five-dimensional Ising model
1994
For systems above the marginal dimension d*, where mean field theory starts to become valid, such as Ising models in d = 5 for which d* = 4, hyperscaling is invalid and hence it was suggested that finite size scaling is not ruled by the correlation length ξ (∝ |t| −1/2 in Landau theory, t being the distance from the critical point) but by a “thermodynamic length” l (∝ |t| −2/d). Early simulation work by Binder et al. using nearest neighbor hypercubic L5 lattices with L ⩽ 7 yielded some evidence for this prediction, but the renormalized coupling constant gL = −3 + 〈M4〉/〈M2〉2 at Tc was gL ≈ −1.0 instead of the prediction of Brezin and Zinn-Justin, gL(Tc) = −3 + Γ4(1/4)/(8 π2) ≈ −0.812. In the…
HIGH-PRECISION MONTE CARLO DETERMINATION OF α/ν IN THE 3D CLASSICAL HEISENBERG MODEL
1994
To study the role of topological defects in the three-dimensional classical Heisenberg model we have simulated this model on simple cubic lattices of size up to 803, using the single-cluster Monte Carlo update. Analysing the specific-heat data of these simulations, we obtain a very accurate estimate for the ratio of the specific-heat exponent with the correlation-length exponent, α/ν, from a usual finite-size scaling analysis at the critical coupling Kc. Moreover, by fitting the energy at Kc, we reduce the error estimates by another factor of two, and get a value of α/ν, which is comparable in accuracy to best field theoretic estimates.
Coupling of lattice-Boltzmann solvers with suspended particles using the MPI intercommunication framework
2017
Abstract The MPI intercommunication framework was used for coupling of two lattice-Boltzmann solvers with suspended particles, which model advection and diffusion respectively of these particles in a carrier fluid. Simulation domain was divided into two parts, one with advection and diffusion, and the other with diffusion only (no macroscopic flow). Particles were exchanged between these domains at their common boundary by a direct process to process communication. By analysing weak and strong scaling, it was shown that the linear scaling characteristics of the lattice-Boltzmann solvers were not compromised by their coupling.
Numerical Study of the semiclassical limit of the Davey-Stewartson II equations
2014
We present the first detailed numerical study of the semiclassical limit of the Davey–Stewartson II equations both for the focusing and the defocusing variant. We concentrate on rapidly decreasing initial data with a single hump. The formal limit of these equations for vanishing semiclassical parameter , the semiclassical equations, is numerically integrated up to the formation of a shock. The use of parallelized algorithms allows one to determine the critical time tc and the critical solution for these 2 + 1-dimensional shocks. It is shown that the solutions generically break in isolated points similarly to the case of the 1 + 1-dimensional cubic nonlinear Schrodinger equation, i.e., cubic…
Nondiverging vortex pinning barriers at low current densities across the putative elastic vortex-glass–vortex-liquid transition inYBa2Cu3O7−δfilms
2001
A detailed analysis of the electric field--current density $(E\ensuremath{-}J)$ characteristics of ${\mathrm{YBa}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7\ensuremath{-}\ensuremath{\delta}}$ films across the putative thermally induced elastic vortex-glass--vortex-liquid transition predicted by the $E(J)$ curve scaling reveals that the expected increase of the collective pinning barriers with decreasing J is cut off in the low-$J$ region, signaling a dissipation process which involves the plastic deformation of the vortex system. The temperature and magnetic field dependence of the pinning barriers at low J does not change across the scaling-predicted glass transition line. For the investigated m…
High Reynolds number Navier-Stokes solutions and boundary layer separation induced by a rectilinear vortex
2013
Abstract We compute the solutions of Prandtl’s and Navier–Stokes equations for the two dimensional flow induced by a rectilinear vortex interacting with a boundary in the half plane. For this initial datum Prandtl’s equation develops, in a finite time, a separation singularity. We investigate the different stages of unsteady separation for Navier–Stokes solution at different Reynolds numbers Re = 103–105, and we show the presence of a large-scale interaction between the viscous boundary layer and the inviscid outer flow. We also see a subsequent stage, characterized by the presence of a small-scale interaction, which is visible only for moderate-high Re numbers Re = 104–105. We also investi…
Scattering lengths and universality in superdiffusive L\'evy materials
2012
We study the effects of scattering lengths on L\'evy walks in quenched one-dimensional random and fractal quasi-lattices, with scatterers spaced according to a long-tailed distribution. By analyzing the scaling properties of the random-walk probability distribution, we show that the effect of the varying scattering length can be reabsorbed in the multiplicative coefficient of the scaling length. This leads to a superscaling behavior, where the dynamical exponents and also the scaling functions do not depend on the value of the scattering length. Within the scaling framework, we obtain an exact expression for the multiplicative coefficient as a function of the scattering length both in the a…