Statistics and deterministic simulation models: Why not?

Statistical Methods;mathematische statistiek

Approximate Inference for Constructing Astronomical Catalogs from Images

We present a new, fully generative model for constructing astronomical catalogs from optical telescope image sets. Each pixel intensity is treated as a random variable with parameters that depend on the latent properties of stars and galaxies. These latent properties are themselves modeled as random. We compare two procedures for posterior inference. One procedure is based on Markov chain Monte Carlo (MCMC) while the other is based on variational inference (VI). The MCMC procedure excels at quantifying uncertainty, while the VI procedure is 1000 times faster. On a supercomputer, the VI procedure efficiently uses 665,000 CPU cores to construct an astronomical catalog from 50 terabytes of images in 14.6 minutes, demonstrating the scaling characteristics necessary to construct catalogs for upcoming astronomical surveys.Comment: accepted to the Annals of Applied Statistic

Systematic errors in diffusion coefficients from long-time molecular dynamics simulations at constant pressure

In molecular dynamics simulations under periodic boundary conditions, particle positions are typically wrapped into a reference box. For diffusion coefficient calculations using the Einstein relation, the particle positions need to be unwrapped. Here, we show that a widely used heuristic unwrapping scheme is not suitable for long simulations at constant pressure. Improper accounting for box-volume fluctuations creates, at long times, unphysical trajectories and, in turn, grossly exaggerated diffusion coefficients. We propose an alternative unwrapping scheme that resolves this issue. At each time step, we add the minimal displacement vector according to periodic boundary conditions for the instantaneous box geometry. Here and in a companion paper [J. Chem. Phys. XXX, YYYYY (2020)], we apply the new unwrapping scheme to extensive molecular dynamics and Brownian dynamics simulation data. We provide practitioners with a formula to assess if and by how much earlier results might have been affected by the widely used heuristic unwrapping scheme.Comment: 6 pages, 5 figures. The following article has been accepted for publication at The Journal of Chemical Physic

Algorithm for Linear Response Functions at Finite Temperatures: Application to ESR spectrum of s=1/2 Antiferromagnet Cu benzoate

We introduce an efficient and numerically stable method for calculating linear response functions $\chi(\vec{q},\omega)$ of quantum systems at finite temperatures. The method is a combination of numerical solution of the time-dependent Schroedinger equation, random vector representation of trace, and Chebyshev polynomial expansion of Boltzmann operator. This method should be very useful for a wide range of strongly correlated quantum systems at finite temperatures. We present an application to the ESR spectrum of s=1/2 antiferromagnet Cu benzoate.Comment: 4 pages, 4 figure

Scalable explicit implementation of anisotropic diffusion with Runge-Kutta-Legendre super-time-stepping

An important ingredient in numerical modelling of high temperature magnetised astrophysical plasmas is the anisotropic transport of heat along magnetic field lines from higher to lower temperatures.Magnetohydrodynamics (MHD) typically involves solving the hyperbolic set of conservation equations along with the induction equation. Incorporating anisotropic thermal conduction requires to also treat parabolic terms arising from the diffusion operator. An explicit treatment of parabolic terms will considerably reduce the simulation time step due to its dependence on the square of the grid resolution ($\Delta x$) for stability. Although an implicit scheme relaxes the constraint on stability, it is difficult to distribute efficiently on a parallel architecture. Treating parabolic terms with accelerated super-time stepping (STS) methods has been discussed in literature but these methods suffer from poor accuracy (first order in time) and also have difficult-to-choose tuneable stability parameters. In this work we highlight a second order (in time) Runge Kutta Legendre (RKL) scheme (first described by Meyer et. al. 2012) that is robust, fast and accurate in treating parabolic terms alongside the hyperbolic conversation laws. We demonstrate its superiority over the first order super time stepping schemes with standard tests and astrophysical applications. We also show that explicit conduction is particularly robust in handling saturated thermal conduction. Parallel scaling of explicit conduction using RKL scheme is demonstrated up to more than $10^4$ processors.Comment: 15 pages, 9 figures, incorporated comments from the referee. This version is now accepted for publication in MNRA