KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures
| Autor: | Lucian Covaci, Simão M. João, Tatiana G. Rappoport, Aires Ferreira, Miša Anđelković, João M. V. P. Lopes |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
FOS: Physical sciences
02 engineering and technology Electronic structure 01 natural sciences Optical conductivity Atomic orbital Chebyshev expansions Lattice (order) Mesoscale and Nanoscale Physics (cond-mat.mes-hall) 0103 physical sciences Linear scale lcsh:Science 010306 general physics Quantum quantum transport optical response Physics Condensed Matter - Materials Science Physics and Biophysics Multidisciplinary Local density of states Condensed Matter - Mesoscale and Nanoscale Physics Materials Science (cond-mat.mtrl-sci) Heterojunction disorder Computational Physics (physics.comp-ph) 021001 nanoscience & nanotechnology electronic structure tight-binding simulations Computational physics lcsh:Q 0210 nano-technology Physics - Computational Physics Engineering sciences. Technology Research Article |
| Zdroj: | Royal Society Open Science Royal Society Open Science, Vol 7, Iss 2 (2020) |
| ISSN: | 2054-5703 |
| Popis: | 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. 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 centers, 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. Comment: 38 pages, 13 figures, 3 tables. Published version |
| Databáze: | OpenAIRE |
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