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Computational Techniques for Density Functional Based Molecular Dynamics Calculations in Plane-Wave and Localized Basis Sets

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Many-Electron Approaches in Physics, Chemistry and Mathematics

Part of the book series: Mathematical Physics Studies ((MPST))

Abstract

Modern theoretical methods, aided by the emergence of increasingly powerful high-speed computing architectures, have advanced to a level such that the microscopic details of chemical processes in condensed phases can now be treated on a relatively routine basis.

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Author information

Authors and Affiliations

  1. Department of Chemistry, New York University, New York, NY, 10003, USA

    Alexandar T. Tzanov

  2. Department of Chemistry, Courant Institute of Mathematical Sciences, New York University, New York, NY, 10003, USA

    Mark E. Tuckerman

Authors
  1. Alexandar T. Tzanov
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  2. Mark E. Tuckerman
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Correspondence to Mark E. Tuckerman .

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Editors and Affiliations

  1. Institut für Analysis Und Algebra Carl-Friedrich-Gauss-Fakultät, Technische Universität Braunschweig, Braunschweig, Germany

    Volker Bach

  2. Institute for Mathematics, Freie Universität Berlin, Berlin, Germany

    Luigi Delle Site

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Tzanov, A.T., Tuckerman, M.E. (2014). Computational Techniques for Density Functional Based Molecular Dynamics Calculations in Plane-Wave and Localized Basis Sets. In: Bach, V., Delle Site, L. (eds) Many-Electron Approaches in Physics, Chemistry and Mathematics. Mathematical Physics Studies. Springer, Cham. https://doi.org/10.1007/978-3-319-06379-9_15

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