Particle tracking methods for residence time calculations in incompressible flow

Numerical methods are presented for the calculation of residence time distributions in steady incompressible fluid flow using a given set of normal fluid fluxes, defined across the cell faces of a cartesian tensor product mesh. A particle tracking approach is adopted involving the construction of a piecewise polynomial representation of the velocity distribution, and subsequent integration of this representation for the determination of individual particle trajectories

Multiple knot B-spline representation of incompressible flow

An efficient B-spline method for the construction of a piecewise polynomial velocity representation from a given set of normal fluid fluxes is described for steady incompressible flow in three dimensional rectangular regions. The fluxes should be defined across the face-centres of a cartesian tensor product mesh. The proposed spline representation interpolates the given fluxes exactly and also enables the normal fluid velocity to be set identically to zero across or around the surfaces of an arbitrary number of rectangular regions lying in specified planes

NMR relaxation rates for the spin-1/2 Heisenberg chain

The spin-lattice relaxation rate $1/T_1$ and the spin echo decay rate $1/T_{2G}$ for the spin-$1\over 2$ antiferromagnetic Heisenberg chain are calculated using quantum Monte Carlo and maximum entropy analytic continuation. The results are compared with recent analytical calculations by Sachdev. If the nuclear hyperfine form factor $A_q$ is strongly peaked around $q=\pi$ the predicted low-temperature behavior [$1/T_1 \sim \ln{^{1/2}(1/T)}$, $1/T_{2G} \sim \ln{^{1/2}(1/T)}/\sqrt{T}$] extends up to temperatures as high as $T/J \approx 0.5$. If $A_q$ has significant weight for $q \approx 0$ there are large contributions from diffusive long-wavelength processes not taken into account in the theory, and very low temperatures are needed in order to observe the asymptotic $T \to 0$ forms.Comment: 9 pages, Revtex 3.0, 5 uuencoded ps figures To appear in Phys. Rev. B, Rapid Com

Stochastic series expansion method with operator-loop update

A cluster update (the ``operator-loop'') is developed within the framework of a numerically exact quantum Monte Carlo method based on the power series expansion of exp(-BH) (stochastic series expansion). The method is generally applicable to a wide class of lattice Hamiltonians for which the expansion is positive definite. For some important models the operator-loop algorithm is more efficient than loop updates previously developed for ``worldline'' simulations. The method is here tested on a two-dimensional anisotropic Heisenberg antiferromagnet in a magnetic field.Comment: 5 pages, 4 figure

The role of winding numbers in quantum Monte Carlo simulations

We discuss the effects of fixing the winding number in quantum Monte Carlo simulations. We present a simple geometrical argument as well as strong numerical evidence that one can obtain exact ground state results for periodic boundary conditions without changing the winding number. However, for very small systems the temperature has to be considerably lower than in simulations with fluctuating winding numbers. The relative deviation of a calculated observable from the exact ground state result typically scales as $T^{\gamma}$, where the exponent $\gamma$ is model and observable dependent and the prefactor decreases with increasing system size. Analytic results for a quantum rotor model further support our claim.Comment: 5 pages, 5 figure

A quantum Monte-Carlo method for fermions, free of discretization errors

In this work we present a novel quantum Monte-Carlo method for fermions, based on an exact decomposition of the Boltzmann operator $exp(-\beta H)$. It can be seen as a synthesis of several related methods. It has the advantage that it is free of discretization errors, and applicable to general interactions, both for ground-state and finite-temperature calculations. The decomposition is based on low-rank matrices, which allows faster calculations. As an illustration, the method is applied to an analytically solvable model (pairing in a degenerate shell) and to the Hubbard model.Comment: 5 pages, 4 figures, submitted to Phys. Rev. Let

Critical temperature and the transition from quantum to classical order parameter fluctuations in the three-dimensional Heisenberg antiferromagnet

We present results of extensive quantum Monte Carlo simulations of the three-dimensional (3D) S=1/2 Heisenberg antiferromagnet. Finite-size scaling of the spin stiffness and the sublattice magnetization gives the critical temperature Tc/J = 0.946 +/- 0.001. The critical behavior is consistent with the classical 3D Heisenberg universality class, as expected. We discuss the general nature of the transition from quantum mechanical to classical (thermal) order parameter fluctuations at a continuous Tc > 0 phase transition.Comment: 5 pages, Revtex, 4 PostScript figures include

Effects of intrabilayer coupling on the magnetic properties of YBa2_2Cu3_3O6_6

A two-layer Heisenberg antiferromagnet is studied as a model of the bilayer cuprate YBa$_2$Cu$_3$O$_6$. Quantum Monte Carlo results are presented for the temperature dependence of the spin correlation length, the static structure factor, the magnetic susceptibility, and the $^{63}$Cu NMR spin-echo decay rate $1/T_{2G}$. As expected, when the ratio $J_2/J_1$ of the intrabilayer and in-plane coupling strengths is small, increasing $J_2$ pushes the system deeper inside the renormalized classical regime. Even for $J_2/J_1$ as small as $0.1$ the correlations are considerably enhanced at temperatures as high as $T/J_1 \approx 0.4-0.5$. This has a significant effect on $1/T_{2G}$, and it is suggested that measurements of this quantity at high temperatures can reveal the strength of the intrabilayer coupling in YBa$_2$Cu$_3$O$_6$.Comment: 10 pages (Revtex) + 5 uuencoded ps figures. To appear in Phys. Rev. B, Rapid Com

Dynamics of the spin-half Heisenberg chain at intermediate temperatures

Combining high-temperature expansions with the recursion method and quantum Monte Carlo simulations with the maximum entropy method, we study the dynamics of the spin-1/2 Heisenberg chain at temperatures above and below the coupling J. By comparing the two sets of calculations, their relative strengths are assessed. At high temperatures, we find that there is a low-frequency peak in the momentum integrated dynamic structure factor, due to diffusive long-wavelength modes. This peak is rapidly suppressed as the temperature is lowered below J. Calculation of the complete dynamic structure factor S(k,w) shows how the spectral features associated with the two-spinon continuum develop at low temperatures. We extract the nuclear spin-lattice relaxation rate 1/T1 from the w-->0 limit, and compare with recent experimental results for Sr2CuO3 and CuGeO3. We also discuss the scaling behavior of the dynamic susceptibility, and of the static structure factor S(k) and the static susceptibility X(k). We confirm the asymptotic low-temperature forms S(pi)~[ln(T)]^(3/2) and X(pi)~T^(-1)[ln(T)]^(1/2), expected from previous theoretical studies.Comment: 15 pages, Revtex, 14 PostScript figures. 2 new figures and related discussion of the recursion method at finite temperature adde

Generalization of the Fortuin-Kasteleyn transformation and its application to quantum spin simulations,

We generalize the Fortuin-Kasteleyn (FK) cluster representation of the partition function of the Ising model to represent the partition function of quantum spin models with an arbitrary spin magnitude in arbitrary dimensions. This generalized representation enables us to develop a new cluster algorithm for the simulation of quantum spin systems by the worldline Monte Carlo method. Because the Swendsen-Wang algorithm is based on the FK representation, the new cluster algorithm naturally includes it as a special case. As well as the general description of the new representation, we present an illustration of our new algorithm for some special interesting cases: the Ising model, the antiferromagnetic Heisenberg model with $S=1$, and a general Heisenberg model. The new algorithm is applicable to models with any range of the exchange interaction, any lattice geometry, and any dimensions.Comment: 46 pages, 10 figures, to appear in J.Stat.Phy