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...

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Detalles Bibliográficos
Autores principales: João, Simão M., Anđelković, Miša, Covaci, Lucian, Rappoport, Tatiana G., Lopes, João M. V. P., Ferreira, Aires
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society 2020
Materias:
Physics and Biophysics
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

Internet

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

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