Related papers: Petascale computations for Large-scale Atomic and …
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
I present a brief review of the existing models for particle multiplicity evaluation in heavy ion collisions which are at our disposal in the form of Monte Carlo simulators. Models are classified according to the physical mechanisms with…
A new algorithm for Monte Carlo calculation of the double exchange model is studied. The algorithm is commonly applicable to wide classes of strongly correlated electron systems which involve itinerant electrons coupled with…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The simulation of large ensembles of particles is usually parallelized by partitioning the domain spatially and using message passing to communicate between the processes handling neighboring subdomains. The particles are represented as…
We investigate and provide optimal sets of reaction coordinates for mixed pairs of molecules displaying polar, uniaxial, or spherical symmetry in two and three dimensions. These coordinates are non-redundant, i.e., they implicitly involve…
Low-energy electron collisions with O$_2$ molecules are studied using the fixed-bond R-matrix method. In addition to the O$_2$ ${X}^3\Sigma_{g}^-$ ground state, integrated cross sections are calculated for elecron collisions with the…
Generating intelligent robot behavior in contact-rich settings is a research problem where zeroth-order methods currently prevail. Developing methods that make use of first/second order information about rigid-body dynamics in the presence…
We report the development of a parallel FORTRAN code, RCCPAC, to solve the relativistic coupled-cluster equations for closed-shell and one-valence atoms and ions. The parallelization is implemented through the use of message passing…
In this work, we present a high-fidelity and efficient point-particle direct numerical simulation framework based on a multi-block overset curvilinear grid system, enabling large-scale Lagrangian particle tracking in complex geometries with…
Applications that require substantial computational resources today cannot avoid the use of heavily parallel machines. Embracing the opportunities of parallel computing and especially the possibilities provided by a new generation of…
Targeting simulations on parallel hardware architectures, this paper presents computational kernels for efficient computations in mortar finite element methods. Mortar methods enable a variationally consistent imposition of coupling…
A collection of codes (in MATLAB & Fortran 77), and examples, for solving reaction-diffusion equations in one and two space dimensions is presented. In areas of the mathematical community spectral methods are used to remove the stiffness…
Euler-Lagrange (EL) simulations provide a direct and robust framework for modeling disperse multiphase flows. However, they are computationally expensive. While various approaches have attempted to leverage heterogeneous computing…
We present the first results of a comprehensive microscopic approach to describe nucleus-nucleus elastic collisions by means of an optical potential derived at first order in multiple-scattering theory and computed by folding the projectile…
Transition matrix elements between electronic states where one electron can be in the continuum are required for a wide range of applications of the molecular R-matrix method. These include photoionization, photorecombination and…
We present an $R$-matrix Fortran package to solve coupled-channel problems in nuclear physics. The basis functions are chosen as Lagrange functions, which permits simple calculations of the matrix elements. The main input are the coupling…
High fidelity scientific simulations modeling physical phenomena typically require solving large linear systems of equations which result from discretization of a partial differential equation (PDE) by some numerical method. This step often…
In this study, we consider a numerical implementation of the nonlinear Rosenbluth-Trubnikov collision operator for particle simulations in plasma physics in the framework of the finite element method (FEM). The relevant particle evolution…
Multiple matching algorithms are used to locate the occurrences of patterns from a finite pattern set in a large input string. Aho-Corasick and Wu-Manber, two of the most well known algorithms for multiple matching require an increased…