Abstract
Computer simulations of materials, or computer experiments, are strongly on the way to become an alternative to experiments in the strive to understand material properties. A basic ingredient in dealing with materials properties is their electronic structure. The methods to calculate the electronic structures from first principles (density functional methods) become more efficient and accurate, and are reaching a predict power with a large pace. With these accurate electronic structures one can calculate parameters, for example, molecular and spin dynamics.
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© 2007 Springer-Verlag Berlin Heidelberg
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Nordström, L. (2007). Simulations of Materials: Minisymposium Abstract. In: Kågström, B., Elmroth, E., Dongarra, J., Waśniewski, J. (eds) Applied Parallel Computing. State of the Art in Scientific Computing. PARA 2006. Lecture Notes in Computer Science, vol 4699. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-75755-9_60
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DOI: https://doi.org/10.1007/978-3-540-75755-9_60
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-75754-2
Online ISBN: 978-3-540-75755-9
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