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Development of a Cyclic Periodic Wave Function Approach for the Study of Infinitely Periodic Solid-State Systems
[Image: see text] The ab initio cyclic periodic wave function (CPWF) approach is developed for the treatment of infinitely periodic systems. Using the full infinite Hamiltonian operator, as well as symmetrically identical basis set wave functions that preserve the translational symmetry of the elect...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726750/ https://www.ncbi.nlm.nih.gov/pubmed/33324814 http://dx.doi.org/10.1021/acsomega.0c04094 |