A Collaborative Virtual Environment for Molecular Electronic Structure Theory: A Prototype for the Study of Many-Body Methods

Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 18)

Abstract

A prototype collaborative virtual environment is described which has been specifically designed for the development of theory, the associated algorithms and computer code in the study of the molecular electronic structure problem. The environment was constructed as part of a project aimed at the further development of Brillouin-Wigner many-body methods for the handling of the electron correlation problem for systems where the use of a multireference formalism is required; a formalism which can often be plagued by the ‘intruder state’ problem in practical applications. The collaborative virtual environment is web-based and contains three main elements:- (i) details of the participants, (ii) a knowledge base, (iii) tools for collaboration. By developing the prototype virtual environment whilst carrying out collaborative research on a specific problem, these three elements have been carefully tailored for the needs of the molecular physics/quantum chemistry researcher. The further development of a collaborative virtual environment for molecular electronic structure theory is briefly considered.

Keywords

e-science collaborative virtual environment molecular electronic structure many-body methods 

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Copyright information

© Springer Science + Business Media B.V 2008

Authors and Affiliations

  1. 1.Physical & Theoretical Chemistry LaboratoryUniversity of OxfordOxfordEngland
  2. 2.Department of Chemical Physics, Faculty of Mathematics, Physics and InformaticsComenius UniversityBratislavaSlovakia

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