DynamO: A free O(N) general event-driven molecular-dynamics simulator

Molecular-dynamics algorithms for systems of particles interacting through discrete or "hard" potentials are fundamentally different to the methods for continuous or "soft" potential systems. Although many software packages have been developed for continuous potential systems, software for discrete potential systems based on event-driven algorithms are relatively scarce and specialized. We present DynamO, a general event-driven simulation package which displays the optimal O(N) asymptotic scaling of the computational cost with the number of particles N, rather than the O(N log(N)) scaling found in most standard algorithms. DynamO provides reference implementations of the best available event-driven algorithms. These techniques allow the rapid simulation of both complex and large (>10^6 particles) systems for long times. The performance of the program is benchmarked for elastic hard sphere systems, homogeneous cooling and sheared inelastic hard spheres, and equilibrium Lennard-Jones fluids. This software and its documentation are distributed under the GNU General Public license and can be freely downloaded from http://marcusbannerman.co.uk/dynamo

Simulation of Many-Body Fermi Systems on a Universal Quantum Computer

We provide fast algorithms for simulating many body Fermi systems on a universal quantum computer. Both first and second quantized descriptions are considered, and the relative computational complexities are determined in each case. In order to accommodate fermions using a first quantized Hamiltonian, an efficient quantum algorithm for anti-symmetrization is given. Finally, a simulation of the Hubbard model is discussed in detail.Comment: Submitted 11/7/96 to Phys. Rev. Lett. 10 pages, 0 figure

Parallel Algorithms for Summing Floating-Point Numbers

The problem of exactly summing n floating-point numbers is a fundamental problem that has many applications in large-scale simulations and computational geometry. Unfortunately, due to the round-off error in standard floating-point operations, this problem becomes very challenging. Moreover, all existing solutions rely on sequential algorithms which cannot scale to the huge datasets that need to be processed. In this paper, we provide several efficient parallel algorithms for summing n floating point numbers, so as to produce a faithfully rounded floating-point representation of the sum. We present algorithms in PRAM, external-memory, and MapReduce models, and we also provide an experimental analysis of our MapReduce algorithms, due to their simplicity and practical efficiency.Comment: Conference version appears in SPAA 201

Efficient computation of partition of unity interpolants through a block-based searching technique

In this paper we propose a new efficient interpolation tool, extremely suitable for large scattered data sets. The partition of unity method is used and performed by blending Radial Basis Functions (RBFs) as local approximants and using locally supported weight functions. In particular we present a new space-partitioning data structure based on a partition of the underlying generic domain in blocks. This approach allows us to examine only a reduced number of blocks in the search process of the nearest neighbour points, leading to an optimized searching routine. Complexity analysis and numerical experiments in two- and three-dimensional interpolation support our findings. Some applications to geometric modelling are also considered. Moreover, the associated software package written in \textsc{Matlab} is here discussed and made available to the scientific community