Abstract
The application in this chapter is the classical example in group theory in quantum physics. As the example of the application of computer algebra, this chapter demonstrates how to allot wavefunctions (obtained by the first-principles electronic structure computations) to the irreducible representations (obtained by the group-theoretical computation by GAP). The special care for the computation of this kind in the super-cells (the stacks of the duplicated minimal primitive lattice cells) is discussed.
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The Gap Group (2017) Gap - groups, algorithms, programming - a system for computational discrete algebra. http://www.gap-system.org/
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Kikuchi, A. (2018). Application 1: Identification of Wavefunctions to Irreducible Representations. In: Computer Algebra and Materials Physics. Springer Series in Materials Science, vol 272. Springer, Cham. https://doi.org/10.1007/978-3-319-94226-1_4
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DOI: https://doi.org/10.1007/978-3-319-94226-1_4
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Publisher Name: Springer, Cham
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Online ISBN: 978-3-319-94226-1
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