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

Guardado en:
Publicado en:arXiv.org (Mar 13, 2020), p. n/a
Autor principal: João, Simão M
Otros Autores: Anđelković, Miša, Covaci, Lucian, Rappoport, Tatiana, João M V P Lopes, Ferreira, Aires
Publicado:
Cornell University Library, arXiv.org
Materias:
Crystal structure
Simulation
Energy resolution
Domain decomposition methods
Response functions
Source code
Mathematical analysis
Transport properties
Lattice vacancies
Molecular structure
Heterostructures
Adsorbates
Tensors
Spin-orbit interactions
Crystal defects
Wave propagation
Green's functions
Coupling (molecular)
Electronic structure
Computer simulation
Quantum transport
Acceso en línea:Citation/Abstract
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Resumen: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.
ISSN:2331-8422
DOI:10.1098/rsos.191809
Fuente:Engineering Database