A QC collaboratory: A Grid-based Meta-System for program sharing and integration

Article type: Research Article

Authors: Rossi, Elda^a | Emerson, Andrew^a | Evangelisti, Stefano^{b; c}

Affiliations: [a] CINECA, via Magnanelli 6/3, 40033 Casalecchio di Reno (BO), Italy | [b] Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, 41062 Toulouse CEDEX, France | [c] Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, viale Risorgimento 4, I-400136 Bologna, Italy

Abstract: This paper describes the design and implementation of abiGrid, a grid-based tool to enhance the scientific collaboration among different research groups of Quantum Chemists. The goal of abiGrid is to permit the use and interchange of home-made programs, while maintaining the individuality of the different codes that, as research tools, are subjected to changes and evolution. The research activity of the partners is focused on orbital localization in a Multi-Reference context, as a necessary step towards the development of efficient methods for the treatment of large quasi-degenerate systems. Central points of the project are the design of a Common Data format, and an extensive use of the Grid technology.

Keywords: Grid Technology, Meta-systems, Globus, XML-CML, ab-initio methods, Local Orbitals

DOI: 10.3233/JCM-2002-23-417

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 2, no. 3-4, pp. 417-422, 2002