Showing papers in "Computer Physics Communications in 2000"

TL;DR: In this paper, the masses of the neutral CP-even Higgs bosons up to two-loop order were calculated using a Fortran code based on the complete diagrammatic on-shell result at the one-loop level.

TL;DR: The Monte Carlo event generator KK version 4.13 as mentioned in this paper was proposed to predict the electroweak standard model for the process e + e − → f f +nγ, f=μ,τ,d,u,s,c,b, that is for LEP, SLC, future Linear Colliders, b,c,τ -factories, etc.

TL;DR: The design and some implementation details of the overall NWChem architecture facilitates rapid development and portability of fully distributed application modules and shows performance of a few of the modules within NWChem.

TL;DR: In this article, the formulae are collected which are needed for the computation of the strong coupling constant and quark masses at different energy scales and for different number of active flavors.

TL;DR: In this paper, a quantum mechanical reactive scattering program for atom-diatom chemical reactions is described, which uses a coupled-channel hyperspherical coordinate method to solve the Schrodinger equation for the motion of the three nuclei on a single Born-Oppenheimer potential energy surface.

TL;DR: A general purpose, scalable parallel molecular dynamics package for simulations of arbitrary mixtures of flexible or rigid molecules is presented, which allows use of most types of conventional molecular-mechanical force fields and contains a variety of auxiliary terms for inter- and intramolecular interactions, including an harmonic bond-stretchings.

TL;DR: In this paper, a new Monte Carlo program for photohadronic interactions of relativistic nucleons with an ambient photon radiation field is presented, which can also be used for radiation and background studies at high energy colliders such as LEP2 and HERA, as well as for simulations of photon induced air showers.

TL;DR: Moldy is a highly portable C program for performing molecular-dynamics simulations of solids and liquids using periodic boundary conditions and the Ewald method is used to calculate long-ranged electrostatic forces.

TL;DR: In this article, the frequency band structure of an infinite photonic crystal and the transmission, reflection and absorption coefficients of light by a slab of this crystal are calculated using a new version of a program.

TL;DR: HELAC as mentioned in this paper is a FORTRAN-based package that is able to compute efficiently helicity amplitudes for arbitrary scattering processes within the standard electroweak theory, exploiting the virtues of the Dyson-Schwinger equations as compared to the traditional Feynman graph approach.

TL;DR: This paper identified the time consuming parts of the FP-LAPW method and showed how some of them can be formulated more efficiently, and predicted the speed-up gained is compared to the runtime of the “ original” version of the code, and the PPW approach.

TL;DR: Modern molecular dynamics methods are reviewed and their application to quantum manybody systems and electronic structure calculations described, and it is shown how modern object oriented programming paradigms can be employed to implement multilevel parallel algorithms in a large computational package rapidly and efficiently.

TL;DR: The point-centered domain decomposition algorithm is implemented in the new program Opal p using a standard message passing library, so that it runs on both shared memory and massively parallel distributed memory computers.

TL;DR: In this article, a program package is presented which utilizes the inverted perturbation approach (IPA) method for construction of potential energy curves of 1 Σ and 1 Π states of diatomic molecules directly from the experimental data.

TL;DR: The Distributed Data Interface to permit storage of large data arrays in the aggregate memory of distributed memory, message passing computer systems is described and the good performance of a MP2 program using DDI is demonstrated.

TL;DR: In this paper, a hybrid scheme combining the efficiency of FDTD with the ability of the Finite Element Method (FEM) to model complex geometry has been proposed for computing the Radar Cross Section (RCS) for a Perfect Electric Conducting (PEC) sphere and the NASA almond.

TL;DR: In this article, a Galilean invariant model of the lattice Boltzmann method (LBM) for multiphase fluid flows using free-energy approach is proposed, where the asymptotic theory proposed by Sone (1971) is applied to the LBM model.

TL;DR: The analytic continuation of the Mellin transforms to complex values of N for the basic functions gi(x) of the momentum fraction x emerging in the quantities of massless QED and QCD up to two-loop order, as the unpolarized and polarized splitting functions, coefficient functions, and hard scattering cross sections for space-and time-like momentum transfer are evaluated in this article.

TL;DR: In this paper, a new lattice Boltzmann equation is introduced to simulate ion transports, including migration in an electric field, diffusion in a concentration gradient, and convection with fluid flow.

TL;DR: The programs, as described in Computational Atomic Structure: An MCHF approach, are collected into an atomic structure package and test examples with complete output of results are included.

TL;DR: A general approach to the parallel sparse-blocked matrix–matrix multiply is developed in the context of linear scaling self-consistent-field (SCF) theory and the data-parallel message passing method uses non-blocking communication to overlap computation and communication.

TL;DR: A C-program DIANA (DIagram ANAlyzer) for the automatic Feynman diagram evaluation is presented, which consists of two parts: the analyzer of diagrams and the interpreter of a special text manipulating language.

TL;DR: A new, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new techniques to the derivation and transcription of a few lines of algebra.

TL;DR: In this paper, a finite-volume scheme on unstructured meshes for the three-dimensional time-dependent Maxwell equations is presented, where a divergence cleaning step is added to avoid the increase of numerical errors caused by suppressing the information contained in Gauss' law as well as the divergence-free condition of the magnetic induction.

TL;DR: In this paper, the authors used the lattice Boltzmann method for a detailed study on the origins of the pressure drop in porous media flow and showed that the elongation and the contraction of fluid elements is an important factor for the pressure loss in media flow, and a significant error is made, when only shear forces are taken into account.

TL;DR: Algorithms developed to enable the use of atomistic molecular simulation methods with parallel computers are reviewed and methods appropriate for bonded as well as non-bonded (and charged) interactions are included.

TL;DR: In this article, the authors report tests of some new symplectic integration routines of sixth and eighth order applied to the integration of classical trajectories for a triatomic model molecule, which has mixed regular and chaotic phase space.

TL;DR: In this paper, the authors considered the inverse problem of reconstructing the right-hand side (RHS) of a parabolic equation using a solution specified at internal points, where the dependence of the RHS on time is the unknown variable.

TL;DR: In this paper, a non-conservative scheme that guarantees exact mass conservation is proposed, and the mass of each cell is employed as an additional variable that is advanced in a conservative form.

TL;DR: In this paper, the interfacial dynamics and surface tension in an incompressible lattice Boltzmann multiphase model are investigated. But the model is not suitable for the case of large numbers of molecules.