Multi-Particle Collision Dynamics -- a Particle-Based Mesoscale Simulation Approach to the Hydrodynamics of Complex Fluids

In this review, we describe and analyze a mesoscale simulation method for fluid flow, which was introduced by Malevanets and Kapral in 1999, and is now called multi-particle collision dynamics (MPC) or stochastic rotation dynamics (SRD). The method consists of alternating streaming and collision steps in an ensemble of point particles. The multi-particle collisions are performed by grouping particles in collision cells, and mass, momentum, and energy are locally conserved. This simulation technique captures both full hydrodynamic interactions and thermal fluctuations. The first part of the review begins with a description of several widely used MPC algorithms and then discusses important features of the original SRD algorithm and frequently used variations. Two complementary approaches for deriving the hydrodynamic equations and evaluating the transport coefficients are reviewed. It is then shown how MPC algorithms can be generalized to model non-ideal fluids, and binary mixtures with a consolute point. The importance of angular-momentum conservation for systems like phase-separated liquids with different viscosities is discussed. The second part of the review describes a number of recent applications of MPC algorithms to study colloid and polymer dynamics, the behavior of vesicles and cells in hydrodynamic flows, and the dynamics of viscoelastic fluids

Invariant classification of orthogonally separable Hamiltonian systems in Euclidean space

The problem of the invariant classification of the orthogonal coordinate webs defined in Euclidean space is solved within the framework of Felix Klein's Erlangen Program. The results are applied to the problem of integrability of the Calogero-Moser model

Geroch Group Description of Black Holes

On one hand the Geroch group allows one to associate spacetime independent matrices with gravitational configurations that effectively only depend on two coordinates. This class includes stationary axisymmetric four- and five-dimensional black holes. On the other hand, a recently developed inverse scattering method allows one to factorize these matrices to explicitly construct the corresponding spacetime configurations. In this work we demonstrate the construction as well as the factorization of Geroch group matrices for a wide class of black hole examples. In particular, we obtain the Geroch group SL(3,R) matrices for the five-dimensional Myers-Perry and Kaluza-Klein black holes and the Geroch group SU(2,1) matrix for the four-dimensional Kerr-Newman black hole. We also present certain non-trivial relations between the Geroch group matrices and charge matrices for these black holes.Comment: 29 pages, no figures; v2: references added; v3: minor changes, matches published versio

An algorithm for the rapid numerical evaluation of Bessel functions of real orders and arguments

We describe a method for the rapid numerical evaluation of the Bessel functions of the first and second kinds of nonnegative real orders and positive arguments. Our algorithm makes use of the well-known observation that although the Bessel functions themselves are expensive to represent via piecewise polynomial expansions, the logarithms of certain solutions of Bessel's equation are not. We exploit this observation by numerically precomputing the logarithms of carefully chosen Bessel functions and representing them with piecewise bivariate Chebyshev expansions. Our scheme is able to evaluate Bessel functions of orders between $0$ and 1\sep,000\sep,000\sep,000 at essentially any positive real argument. In that regime, it is competitive with existing methods for the rapid evaluation of Bessel functions and has several advantages over them. First, our approach is quite general and can be readily applied to many other special functions which satisfy second order ordinary differential equations. Second, by calculating the logarithms of the Bessel functions rather than the Bessel functions themselves, we avoid many issues which arise from numerical overflow and underflow. Third, in the oscillatory regime, our algorithm calculates the values of a nonoscillatory phase function for Bessel's differential equation and its derivative. These quantities are useful for computing the zeros of Bessel functions, as well as for rapidly applying the Fourier-Bessel transform. The results of extensive numerical experiments demonstrating the efficacy of our algorithm are presented. A Fortran package which includes our code for evaluating the Bessel functions as well as our code for all of the numerical experiments described here is publically available

Multiconfiguration Time-Dependent Hartree-Fock Treatment of Electronic and Nuclear Dynamics in Diatomic Molecules

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full dimensionality of the electronic motion, uses no model interactions, and is in principle capable of an exact nonrelativistic description of diatomics in electromagnetic fields. An expansion of the wave function in terms of configurations of orbitals whose dependence on internuclear distance is only that provided by the underlying prolate spheroidal coordinate system is demonstrated to provide the key simplifications of the working equations that allow their practical solution. Photoionization cross sections are also computed from the MCTDHF wave function in calculations using short pulses.Comment: Submitted to Phys Rev

On generalized prolate spheroidal functions

Prolate spheroidal wave functions provide a natural and effective tool for computing with bandlimited functions defined on an interval. As demonstrated by Slepian et al., the so called generalized prolate spheroidal functions (GPSFs) extend this apparatus to higher dimensions. While the analytical and numerical apparatus in one dimension is fairly complete, the situation in higher dimensions is less satisfactory. This report attempts to improve the situation by providing analytical and numerical tools for GPSFs, including the efficient evaluation of eigenvalues, the construction of quadratures, interpolation formulae, etc. Our results are illustrated with several numerical examples