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Molecules and Molecular Dynamics

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Density Functional Theory

Part of the book series: NATO ASI Series ((NSSB,volume 337))

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Abstract

This Advanced Study Institute is devoted to the density functional (DF) formalism and its applications. In these lectures I shall discuss the part that DF theory has come to play in calculation of the structure — electronic and geometrical — of molecules, and the way the in which the coupling of DF calculations and molecular dynamics (MD) has widened our perspective on both aspects. Computer simulations will play an increasingly important role in improving our understanding of the properties of molecules, clusters, and bulk materials with complex structures. I shall focus here on methods for calculating the geometrical structures of such systems, the problems that must be faced, and ways of overcoming them. Although the combination of DF and MD schemes has some important advantages, it is by no means a panacea for all our problems in this area.

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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. Institute for Theoretical Physics, Julius Maximilian University, Würzburg, Germany

    Eberhard K. U. Gross

  2. Institute for Theoretical Physics, Johann Wolfgang Goethe University, Frankfurt am Main, Germany

    Reiner M. Dreizler

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Jones, R.O. (1995). Molecules and Molecular Dynamics. In: Gross, E.K.U., Dreizler, R.M. (eds) Density Functional Theory. NATO ASI Series, vol 337. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-9975-0_12

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  • DOI: https://doi.org/10.1007/978-1-4757-9975-0_12

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4757-9977-4

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