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Wavefunction correction scheme for non fixed-node diffusion Monte Carlo

Wavefunction correction scheme, which was developed as a variance reduction tool for the pure and fixed-node diffusion Monte Carlo (DMC) computations by Anderson and Freihaut, is applied to the DMC computations of fermions without using the fixed-node constraint. This technique is found to be suitable for the non fixed-node calculations because of the significant decreases observed in the computation times for calculating results with certain statistical error values in the benchmark computations.

physics.comp-ph↗

Modeling of Perpendicularly Driven Dual-Frequency Capacitively Coupled Plasma

We proposed an altered configuration for dual-frequency (DF) capacitively coupled plasmas (CCP). In this configuration, two pairs of electrodes are arranged oppositely, and the discharging is perpendicularly driven by two rf sources. With Particle-in-cell/Monte Carlo method, we have demonstrated this configuration can remove the harmful electromagnetic and DF coupling effects in conventional DF-CCP.

physics.plasm-ph↗

A Particle Method for a Collisionless Plasma with Infinite Mass

The one-dimensional Vlasov-Poisson system is considered and a particle method is developed to approximate solutions without compact support which tend to a fixed background of charge as $| x | \to \infty$. Such a system of equations can be used to model kinetic phenomena occurring in plasma physics, such as the solar wind. The particle method is constructed, implemented, and used to determine information regarding the time asymptotics of the electrostatic field.

math.NA↗

Quantum Algorithm for Preparing Thermal Gibbs States - Detailed Analysis

In a recent work [10], Poulin and one of us presented a quantum algorithm for preparing thermal Gibbs states of interacting quantum systems. This algorithm is based on Grovers's technique for quantum state engineering, and its running time is dominated by the factor D/Z(β), where D and Z(β) denote the dimension of the quantum system and its partition function at inverse temperature β, respectively. We present here a modified algorithm and a more detailed analysis of the errors that arise due to imperfect simulation of Hamiltonian time evolutions and limited performance of phase estimation (finite accuracy and nonzero probability of failure). This modfication together with the tighter analysis allows us to prove a better running time by the effect of these sources of error on the overall complexity. We think that the ideas underlying of our new analysis could also be used to prove a better performance of quantum Metropolis sampling by Temme et al. [12].

physics.comp-ph↗

Mathematical Modeling to Study the Dynamics of A Diatomic Molecule N2 in Water

In the present work an attempt has been made to study the dynamics of a diatomic molecule N2 in water. The proposed model consists of Langevin stochastic differential equation whose solution is obtained through Euler's method. The proposed work has been concluded by studying the behavior of statistical parameters like variance in position, variance in velocity and covariance between position and velocity. This model incorporates the important parameters like acceleration, intermolecular force, frictional force and random force.

cs.CE↗

Chirped Dissipative Solitons

The analytical theory of chirped dissipative soliton solutions of nonlinear complex Ginzburg-Landau equation is exposed. Obtained approximate solutions are easily traceable within an extremely broad range of the equation parameters and allow a clear physical interpretation as a representation of the strongly chirped pulses in mode-locked both solid-state and fiber oscillators. Scaling properties of such pulses demonstrate a feasibility of sub-mJ pulse generation in the continuous-wave mode-locking regime directly from an oscillator operating at the MHz repetition rate.

physics.optics↗

An approach to the Riemann problem for SPH inviscid ideal flows: consequences for the state equation

In the non viscous fluid dynamics, Smooth Particle Hydrodynamics (SPH), as a free Lagrangian "shock capturing" method adopts either an artificial viscosity contribution or an appropriate Riemann solver technique. An explicit or an implicit dissipation, introduced in such techniques, is necessary to solve the Euler equations to solve flow discontinuities (the Riemann problem). Dissipation is useful to smooth out spurious heating and to treat transport phenomena. A simple, effective solution of the Riemann problem is here proposed, based on an empirical reformulation of the equation of state (EoS) in the Euler equations in fluid dynamics, whose limit for a motionless gas coincides with the classic EoS of ideal gases. Results on 1D shock tube tests are here shown, as well as a 3D transport application on accretion discs in close binaries (CBs).

physics.flu-dyn↗

Gyrokinetic simulation of entropy cascade in two-dimensional electrostatic turbulence

Two-dimensional electrostatic turbulence in magnetized weakly-collisional plasmas exhibits a cascade of entropy in phase space [Phys. Rev. Lett. 103, 015003 (2009)]. At scales smaller than the gyroradius, this cascade is characterized by the dimensionless ratio D of the collision time to the eddy turnover time measured at the scale of the thermal Larmor radius. When D >> 1, a broad spectrum of fluctuations at sub-Larmor scales is found in both position and velocity space. The distribution function develops structure as a function of v_{perp}, the velocity coordinate perpendicular to the local magnetic field. The cascade shows a local-scale nonlinear interaction in both position and velocity spaces, and Kolmogorov's scaling theory can be extended into phase space.

physics.plasm-ph↗

Magnetohydrodynamics on Heterogeneous architectures: a performance comparison

We present magneto-hydrodynamic simulation results for heterogeneous systems. Heterogeneous architectures combine high floating point performance many-core units hosted in conventional server nodes. Examples include Graphics Processing Units (GPU's) and Cell. They have potentially large gains in performance, at modest power and monetary cost. We implemented a magneto-hydrodynamic (MHD) simulation code on a variety of heterogeneous and multi-core architectures --- multi-core x86, Cell, Nvidia and ATI GPU --- in different languages, FORTRAN, C, Cell, CUDA and OpenCL. We present initial performance results for these systems. To our knowledge, this is the widest comparison of heterogeneous systems for MHD simulations. We review the different challenges faced in each architecture, and potential bottlenecks. We conclude that substantial gains in performance over traditional systems are possible, and in particular that is possible to extract a greater percentage of peak theoretical performance from some systems when compared to x86 architectures.

cs.PF↗

Computation of ground-state properties of strongly correlated many-body systems by a two-subsystem ground-state approximation

We present a new approach to compute low lying eigenvalues and corresponding eigenvectors for strongly correlated many-body systems. The method was inspired by the so-called Automated Multilevel Sub-structuring Method (AMLS). Originally, it relies on subdividing the physical space into several regions. In these sub-systems the eigenproblem is solved, and the regions are combined in an adequate way. We developed a method to partition the state space of a many-particle system in order to apply similar operations on the partitions. The tensorial structure of the Hamiltonian of many-body systems make them even more suitable for this approach. The method allows to break down the complexity of large many-body systems to the complexity of two spatial sub-systems having half the geometric size. Considering the exponential size of the Hilbert space with respect to the geometric size this represents a huge advantage. In this work, we present some benchmark computations for the method applied to the one-band Hubbard model.

physics.comp-ph↗

A Performance Comparison of CUDA and OpenCL

CUDA and OpenCL are two different frameworks for GPU programming. OpenCL is an open standard that can be used to program CPUs, GPUs, and other devices from different vendors, while CUDA is specific to NVIDIA GPUs. Although OpenCL promises a portable language for GPU programming, its generality may entail a performance penalty. In this paper, we use complex, near-identical kernels from a Quantum Monte Carlo application to compare the performance of CUDA and OpenCL. We show that when using NVIDIA compiler tools, converting a CUDA kernel to an OpenCL kernel involves minimal modifications. Making such a kernel compile with ATI's build tools involves more modifications. Our performance tests measure and compare data transfer times to and from the GPU, kernel execution times, and end-to-end application execution times for both CUDA and OpenCL.

cs.PF↗

Multi-sensorial interaction with a nano-scale phenomenon : the force curve

Using Atomic Force Microscopes (AFM) to manipulate nano-objects is an actual challenge for surface scientists. Basic haptic interfacesbetween the AFM and experimentalists have already been implemented. Themulti-sensory renderings (seeing, hearing and feeling) studied from acognitive point of view increase the efficiency of the actual interfaces. Toallow the experimentalist to feel and touch the nano-world, we add mixedrealities between an AFM and a force feedback device, enriching thus thedirect connection by a modeling engine. We present in this paper the firstresults from a real-time remote-control handling of an AFM by our ForceFeedback Gestural Device through the example of the approach-retract curve.

cs.GR↗

From granular avalanches to fluid turbulences through oozing pastes. A mesoscopic physically-based particle model

In this paper, we describe how we can precisely produce complex and various dynamic morphological features such as structured and chaotic features which occur in sand pilings (piles, avalanches, internal collapses, arches) , in flowing fluids (laminar flowing, Kelvin-Helmholtz and Von Karmann eddies), and in cohesive pastes (twist-and-turn oozing and packing) using only a single unified model, called "mesoscopic model". This model is a physically-based particle model whose behavior depends on only four simple, but easy to understand, physically-based parameters : elasticity, viscosity and their local areas of influence. It is fast to compute and easy to understand by non-physicist users.

cs.GR↗

A physically-based particle model of emergent crowd behaviors

This paper presents a modeling process in order to produce a realistic simulation of crowds in the ancient Greek agora of Argos. This place was a social theater in which two kinds of collective phenomena took place: interpersonal interactions (small group discussion and negotiation, etc.) and global collective phenomena, such as flowing and jamming. In this paper, we focus on the second type of collective human phenomena, called non-deliberative emergent crowd phenomena. This is a typical case of collective emergent self-organization. When a great number of individuals move within a confined environment and under a common fate, collective structures appear spontaneously: jamming with inner collapses, organized flowing with queues, curls, and vortices, propagation effects, etc. These are particularly relevant features to enhance the realism - more precisely the "truthfulness" - of models of this kind of collective phenomena. We assume that this truthfulness is strongly associated with the concept of emergence: evolutions are not predetermined by the individual characters, but emerge from the interaction of numerous characters. The evolutions are not repetitive, and evolve on the basis of small changes. This paper demonstrates that the physically-based interacting particles system is an adequate candidate to model emergent crowd effects: it associates a large number of elementary dynamic actors via elementary non-linear dynamic interactions. Our model of the scene is regulated as a large, dynamically coupled network of second order differential automata. We take advantage of symbolic non-photorealistic and efficient visualization to render the style of the person, rather than the person itself. As an artistic representation, NPR reinforces the symbolic acceptance of the scene by the observer, triggering an immediate and intuitive recognition of the scene as a plausible scene from ancient Greece.

cs.GR↗

Physically-based particle simulation and visualization of pastes and gels

This paper is focused on the question of simulation and visualiza- tion of 3D gel and paste dynamic effects. In a first part, we introduce a 3D physically based particle (or mass-interaction) model, with a small number of masses and few powerful interaction parameters, which is able to generate the dynamic features of both gels and pastes. This model proves that the 3D mass-interaction method is relevant for the simulation of such phenomena, without an explicit knowledge of their underly- ing physics. In a second part, we expose an original rendering process, the Flow Structuring Method that enhances the dynamic properties of the simulation and offers a realistic visualization. This process ignores all the properties of the underlying physical model. It leads to a reconstruction of the spatial structure of the gel (or paste) flow only through an analysis of the output of the simula- tion which is a set of unorganized points moving in a 3D space. Finally, the paper presents realistic renderings obtained by using implicit surfaces and ray-tracing techniques on the Structured Flow previously obtained.

cs.GR↗

A Parallel Iterative Method for Computing Molecular Absorption Spectra

We describe a fast parallel iterative method for computing molecular absorption spectra within TDDFT linear response and using the LCAO method. We use a local basis of "dominant products" to parametrize the space of orbital products that occur in the LCAO approach. In this basis, the dynamical polarizability is computed iteratively within an appropriate Krylov subspace. The iterative procedure uses a a matrix-free GMRES method to determine the (interacting) density response. The resulting code is about one order of magnitude faster than our previous full-matrix method. This acceleration makes the speed of our TDDFT code comparable with codes based on Casida's equation. The implementation of our method uses hybrid MPI and OpenMP parallelization in which load balancing and memory access are optimized. To validate our approach and to establish benchmarks, we compute spectra of large molecules on various types of parallel machines. The methods developed here are fairly general and we believe they will find useful applications in molecular physics/chemistry, even for problems that are beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.

cond-mat.other↗

Symplectic integration of deviation vectors and chaos determination. Application to the Hénon-Heiles model and to the restricted three-body problem

In this work we propose a new numerical approach to distinguish between regular and chaotic orbits in Hamiltonian systems, based on the simultaneous integration of both the orbit and the deviation vectors using a symplectic scheme, hereby called {\em global symplectic integrator}. In particular, the proposed method allows us to recover the correct orbits character with very large integration time steps, small energy losses and short CPU times. To illustrate the numerical performances of the global symplectic integrator we will apply it to two well-known and widely studied problems: the Hénon-Heiles model and the restricted three-body problem.

nlin.CD↗

PDF modeling of turbulent flows on unstructured grids

In probability density function (PDF) methods of turbulent flows, the joint PDF of several flow variables is computed by numerically integrating a system of stochastic differential equations for Lagrangian particles. A mathematically exact treatment of advection, viscous effects and arbitrarily complex chemical reactions is possible; these processes are treated without closure assumptions. A set of algorithms is proposed to provide an efficient solution of the PDF transport equation modeling the joint PDF of turbulent velocity, frequency and concentration of a passive scalar in geometrically complex configurations. An unstructured Eulerian grid is employed to extract Eulerian statistics, to solve for quantities represented at fixed locations of the domain and to track particles. All three aspects regarding the grid make use of the finite element method. Compared to hybrid methods, the current methodology is stand-alone, therefore it is consistent both numerically and at the level of turbulence closure without the use of consistency conditions. Several newly developed algorithms are described that facilitate the numerical solution in complex flow geometries, including a stabilized mean-pressure projection scheme, the estimation of conditional and unconditional Eulerian statistics and their derivatives from stochastic particle fields, particle tracking through unstructured grids, an efficient particle redistribution procedure and techniques related to efficient random number generation. The solver has been parallelized and optimized for shared memory and multi-core architectures using the OpenMP standard. Relevant aspects of performance and parallelism on cache-based shared memory machines are discussed and presented in detail. The methodology shows great promise in the simulation of high-Reynolds-number incompressible inert or reactive turbulent flows in realistic configurations.

physics.flu-dyn↗