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KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N ∼ 10(10)). KITE’s core is written in C++, with...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7062052/ https://www.ncbi.nlm.nih.gov/pubmed/32257336 http://dx.doi.org/10.1098/rsos.191809 |