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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Gálvez, O.G. (2018). Quantum Chemical Description of Solids: DFT Approach. In: Muñoz Caro, G., Escribano, R. (eds) Laboratory Astrophysics . Astrophysics and Space Science Library, vol 451. Springer, Cham. https://doi.org/10.1007/978-3-319-90020-9_6
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DOI: https://doi.org/10.1007/978-3-319-90020-9_6
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