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Title
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KITE : high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
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Author
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Abstract
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| 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 similar to 10(10)). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimized for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centres, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and non-equilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. |
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Language
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English
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Source (journal)
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Royal Society Open Science
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Publication
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2020
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ISSN
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2054-5703
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DOI
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10.1098/RSOS.191809
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Volume/pages
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7
:2
(2020)
, p. 1-32
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Article Reference
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191809
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ISI
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000518020200001
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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