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Gaussian Basis Sets for Solid State Calculations

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Basis Sets in Computational Chemistry

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 107))

Abstract

Periodic systems such as bulk and surfaces are nowadays routinely studied in simulations. Density functional theory is highly efficient and thus most widely used, though the exact functional is not known. Hartree-Fock theory is a mathematically clear theory, but usually shows larger deviations due to the effects of electronic correlation which are not included. Schemes employing many-body theory are very accurate, but also very demanding, and the implementation of such methods for extended systems is a challenging topic. In any case, the task is to solve the Schrödinger or Kohn-Sham equations numerically. The approximate solution is usually expanded in a basis set. The purpose of this chapter is an overview of these basis sets, with the main focus on Gaussian basis sets.

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, Pfaffenwaldring 55, 70569, Stuttgart, Germany

    Klaus Doll

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  1. Klaus Doll
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Correspondence to Klaus Doll .

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  1. Department of Chemistry, University of California, Irvine, CA, USA

    Eva Perlt

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Doll, K. (2021). Gaussian Basis Sets for Solid State Calculations. In: Perlt, E. (eds) Basis Sets in Computational Chemistry. Lecture Notes in Chemistry, vol 107. Springer, Cham. https://doi.org/10.1007/978-3-030-67262-1_6

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