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Quantum Chemical Description of Solids: DFT Approach

  • Oscar Gálvez Gálvez
Chapter
Part of the Astrophysics and Space Science Library book series (ASSL, volume 451)

Abstract

The aim of this chapter is to introduce the basic concepts underlying density functional theory (DFT), which has been turned into a practical tool employed in molecular astrophysics studies. We have also outlined the characteristic features of the basis sets most extensively used in DFT programs, namely plane waves or atom centered basis set.

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Copyright information

© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Dpto. Física Interdisciplinar, Facultad de CienciasUNEDMadridSpain

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