Abstract
The choice of the basis set is of particular importance when treating periodic systems where a large variety of chemical bonding can be found. The following three approaches to the basis-set choice define three types of methods of the electronic-structure calculations in crystals [10]: atomic-sphere (AS) methods, plane-wave (PW) methods, localized atomic-like orbitals (LCAO) methods. Each method has its advantages and disadvantages.
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© 2007 Springer-Verlag Berlin Heidelberg
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(2007). Basis Sets and Pseudopotentials in Periodic LCAO Calculations. In: Quantum Chemistry of Solids. Springer Series in Solid-State Sciences, vol 153. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-48748-7_8
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DOI: https://doi.org/10.1007/978-3-540-48748-7_8
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-48746-3
Online ISBN: 978-3-540-48748-7
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