Simão M., João, Anđelković, Miša, Covaci, Lucian et al. (3 more authors) (2020) KITE:high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures. Royal Society Open Science. 191809. ISSN 2054-5703
Abstract
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 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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2020 The Authors. |
Keywords: | KITE,quantum simulations,materials modelling |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number THE ROYAL SOCIETY UNSPECIFIED EPSRC EP/N004817/1 THE ROYAL SOCIETY UF130385 EPSRC EP/V034030/1 |
Depositing User: | Pure (York) |
Date Deposited: | 03 Mar 2020 13:10 |
Last Modified: | 21 Dec 2024 00:19 |
Published Version: | https://doi.org/10.1098/rsos.191809 |
Status: | Published online |
Refereed: | Yes |
Identification Number: | 10.1098/rsos.191809 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:157990 |