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An Introduction to Linear-Scaling Ab Initio Calculations

  • David Daniel O’Regan
Chapter
Part of the Springer Theses book series (Springer Theses)

Abstract

Atomistic modelling is a powerful tool that allows numerical experiments to be conducted which may be used to predict the properties of new materials, or known ones under novel user-defined conditions, and to test the validity of physical models against experiment.

Keywords

Density Functional Theory Support Function Local Density Approximation Density Functional Theory Method Wannier Function 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1. Cavendish LaboratoryTCM Group, University of CambridgeCambridgeUK

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