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PDielec: The calculation of infrared and terahertz absorption for powdered crystals
The Python package PDielec is described, which calculates the infrared absorption characteristics of a crystalline material supported in a non‐absorbing medium. PDielec post processes solid‐state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5074290/ https://www.ncbi.nlm.nih.gov/pubmed/27074733 http://dx.doi.org/10.1002/jcc.24344 |