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Many-Electron Approaches in Physics, Chemistry and Mathematics pp 97–110Cite as

Linear Response Methods in Quantum Chemistry

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Abstract

Linear response methods allow for the calculation of various observables connected to the electronic response to an external perturbation. In this chapter, we give an introduction to density functional perturbation theory (DFPT) and several of its applications. After a general derivation of the central DFPT equations we explicitly discuss the calculation of nuclear magnetic resonance (NMR) chemical shifts for the determination of supramolecular packing motifs. In the last part of our chapter, we outline an approach to the calculation of van der Waals interactions from first principles using DFPT.

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Authors and Affiliations

  1. Institut für Chemie—Theoretische Chemie, Martin-Luther-Universität Halle-Wittenberg, von-Danckelmann-Platz 4, 06120, Halle (Saale), Germany

    Tobias Watermann, Arne Scherrer & Daniel Sebastiani

Authors
  1. Tobias Watermann
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  2. Arne Scherrer
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  3. Daniel Sebastiani
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Correspondence to Daniel Sebastiani .

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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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Watermann, T., Scherrer, A., Sebastiani, D. (2014). Linear Response Methods in Quantum Chemistry. 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_5

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