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Spherical tensor gradient operator method for integral rotation: A simple, efficient, and extendable alternative to Slater–Koster tables
We present a novel alternative to the use of Slater–Koster tables for the efficient rotation and gradient evaluation of two-center integrals used in tight-binding Hamiltonian models. The method recasts the problem into an exact, yet implicit, basis representation through which the properties of the...
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| Glavni autori: | , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Institute of Physics
2008
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2671661/ https://ncbi.nlm.nih.gov/pubmed/18624505 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2945897 |
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