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This document provides an introduction to Gaussian basis sets used in solid-state electronic structure calculations. It explains that basis sets for solids must use Bloch functions rather than localized functions due to the periodic nature of solids. The basis sets are used to represent one-electron orbitals, which are combined to form many-electron basis functions in approaches like Hartree-Fock and density functional theory. Truncating the basis sets introduces errors, so larger basis sets are needed for

Author

Ismael Antonio Gonzalez Ramirez

Language

EN