KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

11 Oct 2019Simão M. JoãoMiša AnđelkovićLucian CovaciTatiana RappoportJoão M. V. P. LopesAires Ferreira

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 a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast... (read more)

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