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Computational Approaches to Novel Condensed Matter Systems pp 37–66Cite as

Density Functionals, Molecular Dynamics, and More

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Abstract

The Third Gordon Godfrey Workshop addresses the role of computational methods in understanding (and developing) new materials. There is no doubt that these methods, particularly the use of computer simulations, will play a very important role in developing our understanding of the structures and properties of molecules, clusters, and bulk materials with complex structures. In the present chapter, I shall focus on methods for calculating the stable structures of such systems, the problems that must be faced, and ways of overcoming them. I shall show that the combination of density functional and molecular dynamics schemes provides a powerful way of calculating structures, although it is by no means the answer to all our problems in this area.

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Author information

Authors and Affiliations

  1. Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425, Jülich, Germany

    R. O. Jones

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  1. R. O. Jones
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Editors and Affiliations

  1. The University of New South Wales, Sydney, Australia

    D. Neilson

  2. The Australian National University, Canberra, Australia

    M. P. Das

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Jones, R.O. (1995). Density Functionals, Molecular Dynamics, and More. In: Neilson, D., Das, M.P. (eds) Computational Approaches to Novel Condensed Matter Systems. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9791-6_3

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  • DOI: https://doi.org/10.1007/978-1-4757-9791-6_3

  • Publisher Name: Springer, Boston, MA

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