56 research outputs found

    A Generalized Grid-Based Fast Multipole Method for Integrating Helmholtz Kernels

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    A grid-based fast multipole method (GB-FMM) for optimizing three-dimensional (3D) numerical molecular orbitals in the bubbles and cube double basis has been developed and implemented. The present GB-FMM method is a generalization of our recently published GB-FMM approach for numerically calculating electrostatic potentials and two-electron interaction energies. The orbital optimization is performed by integrating the Helmholtz kernel in the double basis. The steep part of the functions in the vicinity of the nuclei is represented by one-center bubbles functions, whereas the remaining cube part is expanded on an equidistant 3D grid The integration of the bubbles part is treated by using one-center expansions of the Helmholtz kernel in spherical harmonics multiplied with modified spherical Bessel functions of the first and second kind, analogously to the numerical inward and outward integration approach for calculating two-electron interaction potentials in atomic structure calculations. The expressions and algorithms for massively parallel calculations on general purpose graphics processing units (GPGPU) are described. The accuracy and the correctness of the implementation has been checked by performing Hartree-Fock self-consistent-field calculations (HF-SCF) on H-2, H2O, and CO. Our calculations show that an accuracy of 10(-4) to 10(-7) E-h can be reached in HF-SCF calculations on general molecules.Peer reviewe

    FARGO3D: A new GPU-oriented MHD code

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    We present the FARGO3D code, recently publicly released. It is a magnetohydrodynamics code developed with special emphasis on the physics of protoplanetary disks and planet-disk interactions, and parallelized with MPI. The hydrodynamics algorithms are based on finite-difference upwind, dimensionally split methods. The magnetohydrodynamics algorithms consist of the constrained transport method to preserve the divergence-free property of the magnetic field to machine accuracy, coupled to a method of characteristics for the evaluation of electromotive forces and Lorentz forces. Orbital advection is implemented, and an N-body solver is included to simulate planets or stars interacting with the gas. We present our implementation in detail and present a number of widely known tests for comparison purposes. One strength of FARGO3D is that it can run on either graphical processing units (GPUs) or central processing units (CPUs), achieving large speed-up with respect to CPU cores. We describe our implementation choices, which allow a user with no prior knowledge of GPU programming to develop new routines for CPUs, and have them translated automatically for GPUs.Fil: Benítez Llambay, Pablo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Astronomía Teórica y Experimental. Universidad Nacional de Córdoba. Observatorio Astronómico de Córdoba. Instituto de Astronomía Teórica y Experimental; ArgentinaFil: Masset, Frédéric S.. Universidad Nacional Autónoma de México; Méxic

    Correct Optimized GPU Programs

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    Massively parallel split-step Fourier techniques for simulating quantum systems on graphics processing units

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    The split-step Fourier method is a powerful technique for solving partial differential equations and simulating ultracold atomic systems of various forms. In this body of work, we focus on several variations of this method to allow for simulations of one, two, and three-dimensional quantum systems, along with several notable methods for controlling these systems. In particular, we use quantum optimal control and shortcuts to adiabaticity to study the non-adiabatic generation of superposition states in strongly correlated one-dimensional systems, analyze chaotic vortex trajectories in two dimensions by using rotation and phase imprinting methods, and create stable, threedimensional vortex structures in Bose–Einstein condensates through artificial magnetic fields generated by the evanescent field of an optical nanofiber. We also discuss algorithmic optimizations for implementing the split-step Fourier method on graphics processing units. All computational methods present in this work are demonstrated on physical systems and have been incorporated into a state-of-the-art and open-source software suite known as GPUE, which is currently the fastest quantum simulator of its kind.Okinawa Institute of Science and Technology Graduate Universit

    Fast algorithm for real-time rings reconstruction

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    The GAP project is dedicated to study the application of GPU in several contexts in which real-time response is important to take decisions. The definition of real-time depends on the application under study, ranging from answer time of μs up to several hours in case of very computing intensive task. During this conference we presented our work in low level triggers [1] [2] and high level triggers [3] in high energy physics experiments, and specific application for nuclear magnetic resonance (NMR) [4] [5] and cone-beam CT [6]. Apart from the study of dedicated solution to decrease the latency due to data transport and preparation, the computing algorithms play an essential role in any GPU application. In this contribution, we show an original algorithm developed for triggers application, to accelerate the ring reconstruction in RICH detector when it is not possible to have seeds for reconstruction from external trackers

    Cellular Automata

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    Modelling and simulation are disciplines of major importance for science and engineering. There is no science without models, and simulation has nowadays become a very useful tool, sometimes unavoidable, for development of both science and engineering. The main attractive feature of cellular automata is that, in spite of their conceptual simplicity which allows an easiness of implementation for computer simulation, as a detailed and complete mathematical analysis in principle, they are able to exhibit a wide variety of amazingly complex behaviour. This feature of cellular automata has attracted the researchers' attention from a wide variety of divergent fields of the exact disciplines of science and engineering, but also of the social sciences, and sometimes beyond. The collective complex behaviour of numerous systems, which emerge from the interaction of a multitude of simple individuals, is being conveniently modelled and simulated with cellular automata for very different purposes. In this book, a number of innovative applications of cellular automata models in the fields of Quantum Computing, Materials Science, Cryptography and Coding, and Robotics and Image Processing are presented
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