Search results for "Computational Science"
showing 10 items of 124 documents
Wannier90 as a community code: new features and applications
2019
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, s…
Update of the Binoth Les Houches Accord for a standard interface between Monte Carlo tools and one-loop programs
2014
We present an update of the Binoth Les Houches Accord (BLHA) to standardise the interface between Monte Carlo programs and codes providing one-loop matrix elements.
Empathes: A general code for nudged elastic band transition states search
2022
Abstract An easy and flexible interface, Empathes (Extensible Minimum PATH EStimator), that allows to perform Nudged Elastic Band calculation for the determination of transition states is presented. The code is designed to be easily modified, in order to be associated with the user's preferred calculation software, even with those which implement composite approaches. In particular, the interfaces to Gaussian and Siesta programs are discussed in details, being the former only used for testing purpose, while the latter can be productively employed for transition states search with that commonly used density functional theory software for periodic calculations. Program summary Program Title: …
XTDS and SPVIEW: Graphical tools for the analysis and simulation of high-resolution molecular spectra
2008
International audience; XTDS is a Java front-end to the different programs implementing the tensorial formalism developed in the Dijon group [see for instance: V. Boudon, J.-P. Champion, T. Gabard, M. Loëte, F. Michelot, G. Pierre, M. Rotger, Ch. Wenger, M. Rey, J. Mol. Spectrosc. 228 (2004) 620–634 ]. It allows the simulation and analysis of polyad systems for molecules of various symmetries (Td and Oh spherical tops like CH4 and SF6, C2v and C4v quasi-spherical tops like SO2F2 and SF5Cl, D2h molecules like C2H4). SPVIEW is a multiplatform Java application that allows graphical assignment of high-resolution molecular spectra. It is possible to load, display and manipulate experimental and …
Heterogeneous PBLAS: Optimization of PBLAS for Heterogeneous Computational Clusters
2008
This paper presents a package, called Heterogeneous PBLAS (HeteroPBLAS), which is built on top of PBLAS and provides optimized parallel basic linear algebra subprograms for heterogeneous computational clusters. We present the user interface and the software hierarchy of the first research implementation of HeteroPBLAS. This is the first step towards the development of a parallel linear algebra package for heterogeneous computational clusters. We demonstrate the efficiency of the HeteroPBLAS programs on a homogeneous computing cluster and a heterogeneous computing cluster.
Performance of ATLAS tracking detector
2012
The track and vertex reconstruction algorithms of the ATLAS Inner Detector have demonstrated excellent performance in the early data from the LHC. However, the rapidly increas- ing number of interactions per bunch crossing introduces new challenges both in computational aspects and physics performance. The combination of both silicon and gas based detectors provides high precision impact parameter and momentum measurement of charged particles, with high efficiency and small fake rate. Vertex reconstruction is used to identify with high efficiency the hard scattering process and to measure the amount of pile-up interactions, both aspects are cru- cial for many physics analyses. The performan…
FPGA Implementation Of Diffusive Realization For A Distributed Control Operator
2010
International audience; We focus on the question of real-time computation for optimal distributed filtering or control applicable to MEMS Arrays. We present an algorithm for the realization of a linear operator solution to a functional equation through its application to a Lyapunov operatorial equation associated to the heat equation in one dimension. It is based on the diffusive realization, and turns to be well suited for fined grained parallel computer architecture as Field Programmable Gate Arrays (FPGA). An effective FPGA implementation has been successfully carried out. Here, we report the main implementation steps and the final measured performances.
EDA: EXAFS data-analysis software package
2021
The EXAFS data-analysis software package EDA consists of a suite of programs running under a Windows operating system environment that is designed to perform all steps of conventional EXAFS data analysis such as extraction of the XANES/EXAFS parts of the X-ray absorption coefficient, Fourier filtering and EXAFS fitting using the Gaussian and cumulant models. The package also includes two advanced approaches which allow the reconstruction of the radial distribution function (RDF) from EXAFS based on the regularization-like method and the calculation of configuration-averaged EXAFS using a set of atomic configurations obtained from molecular-dynamics or Monte Carlo simulations.---- / / / ----…
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
2011
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability an…
CLEASE: a versatile and user-friendly implementation of cluster expansion method
2018
Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large configurational space, which makes it practically impossible to be explored manually using first-principles calculations such as density functional theory due to the high computational costs. Consequently, the use of methods such as cluster expansion (CE) is vital in enhancing our understanding of the disordered materials. CE dramatically reduces the computational cost by mapping the first-principles calculation results on to a Hamiltonian which is much fa…