Showing papers in "Computer Physics Communications in 2005"

TL;DR: It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.

TL;DR: The Cuba library provides new implementations of four general-purpose multidimensional integration algorithms: Vegas, Suave, Divonne, and Cuhre, which can integrate vector integrands and have very similar Fortran, C/C++, and Mathematica interfaces.

TL;DR: A skid control system for a vehicle having at least one wheel and a brake for the wheel includes a wheel speed detector for providing an output signal representative of the speed of the wheel.

TL;DR: The fortran 77 code system elsepa for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented and implements approximate factorization methods that allow the fast calculation of Elastic cross sections for much higher energies.

TL;DR: Algorithms, which allow the evaluation for arbitrary complex arguments and without any restriction on the weight are provided, which are implemented with arbitrary precision arithmetic in C++ within the GiNaC framework.

TL;DR: The Fortran code SDECAY is presented, which calculates the decay widths and branching ratios of all the supersymmetric particles in the Minimal Supersymmetric Standard Model, including higher order eects.

TL;DR: An algorithm which returns a shortest path and related number of entanglements for a given configuration of a polymeric system in 2 or 3 dimensions is presented and the method is applied to study the 'concentration' dependence of the degree ofEntanglement in phantom chain systems.

TL;DR: From the numerical results obtained by the new method to well-known periodic problems, show the superior efficiency, accuracy, stability of the method presented.

TL;DR: The method combines the spectral decomposition of the propagator, computing the lowest eigenmodes exactly, with noisy estimators which are ‘diluted’, i.e. taken to have support only on a subset of time, space, spin or color.

TL;DR: This program provides fast, flexible and accurate solutions of the evolution equations for unpolarized and polarized parton distributions of hadrons in perturbative QCD using the symbolic moment-space solutions on a one-fits-all Mell inversion contour.

TL;DR: Various ways to account for polarizability in (bio)molecular simulation are reviewed with an eye to striking a balance between accuracy on the one hand and simplicity and computational efficiency on the other.

TL;DR: SHARE incorporates diverse physical approaches, with a flexibility of choice of the details of the statistical hadronization model, including the selection of a chemical (non-equilibrium condition), and offers evaluation of the extensive properties of the source of particles.

TL;DR: The combination of a non-overlapping Schwarz preconditioner and the Hybrid Monte Carlo algorithm is shown to yield an efficient simulation algorithm for two-flavor lattice QCD with Wilson quarks.

TL;DR: The program HFBTHO is described, which can be used in a variety of applications, including systematic studies of wide ranges of nuclei, both spherical and axially deformed, extending all the way out to nucleon drip lines.

TL;DR: The spherically symmetric solutions are physically meaningful only for magic and semi-magic nuclei, and the possibility of obtaining them within tens of seconds of the CPU makes them a valuable element for studying nuclei across the nuclear chart, including those near or at the drip lines.

TL;DR: The high-energy neutrino Monte Carlo event generator ANIS (All Neutrino Interaction Simulation) is presented, which provides a detailed and flexible neutrini event simulation for high- energy neutrinos detectors, such as AMANDA, ANTARES or ICECUBE.

TL;DR: LevelScheme is a scientific figure preparation system for Mathematica that provides a flexible system for the creation of figures combining diagrams, mathematical plots, and data plots.

TL;DR: By means of the Hartree–Fock plus BCS method using Skyrme type functionals, ev8 allows a study of the evolution of the binding energy of even–even nuclei for various shapes determined by the most general quadrupole constraint.

TL;DR: A computer program is presented to calculate the frequency band structure of an infinite phononic crystal, and the transmission, reflection and absorption of elastic waves by a slab of this crystal.

TL;DR: The main features of codes for inertial confinement fusion studies are outlined, and a few recent simulation results are presented.

TL;DR: A new fourth-order explicit Runge–Kutta method based on an approach of Simos is developed and it is revealed that the new method is much more efficient than other special tuned RK methods and the Numerov method for the numerical solution of the radial Schrodinger equation for large energies.

TL;DR: A linear-scaling algorithm has been developed to perform large-scale molecular-dynamics (MD) simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory.

TL;DR: A computational scheme yielding exact (numerical) wave-functions and energies of a spherical nanocrystallite, with a shallow donor impurity located anywhere inside, is presented and the highly non-additivity of the different contributions to this energy emphasizes the relevance of employing computational schemes like the one presented here.

TL;DR: This paper examines several Krylov subspace methods to be used as an outer iteration for both propagator computations and the Hybrid Monte-Carlo scheme, and considers preconditionsing strategies, where the preconditioner is built upon an inaccurate approximation to the sign function.

TL;DR: A Monte Carlo program allowing detailed studies of conversion and cascading of UHE photons in the geomagnetic field and the possibility of investigating signatures of photon-initiated showers.

TL;DR: It is suggested that the ratio between surface and bulk free energy is crucial in favoring ideal gel states and two possible models for gels, one based on the competition of short range attraction and long range repulsions and the other on local constraints disfavoring packed local structures are discussed.

TL;DR: An extensive analysis of the imaginary stability of many explicit Runge–Kutta methods with variable coefficients for oscillatory problems results in two-dimensional regions of imaginary stability for the first-order test model.

TL;DR: It is shown that by using simple geometry and the learning capabilities of the machines it is possible to simulate single-photon interference in a Mach–Zehnder interferometer, and that the simulation results agree with quantum theory.

TL;DR: A discontinuous Galerkin method for the full two-fluid plasma model, which allows charge separation, separate electron and ion temperatures and velocities, is described.

TL;DR: An algorithm for the numerical evaluation of the generalized log-sine functions for real argument in the region 0 θ π is presented and can be extended up to higher values of k ( k > 9 ) without modification.