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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 ∼ 1010). KITE’s core is written in C++, with a...

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Main Authors: Simão M. João, Miša Anđelković, Lucian Covaci, Tatiana G. Rappoport, João M. V. P. Lopes, Aires Ferreira
Format: Artigo
Language:Inglês
Published: The Royal Society 2020-02-01
Series:Royal Society Open Science
Subjects:
quantum transport
electronic structure
optical response
disorder
chebyshev expansions
tight-binding simulations
Online Access:https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.191809
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