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

• Tipo: Artigo em Revista Científica Internacional
• Data: 2020

Autores

Joao, SM (Autor) Outra; Andelkovic, M (Autor) Outra; Covaci, L (Autor) Outra; Rappoport, TG (Autor) Outra; Lopes, JMVP (Autor) FCUP; Ferreira, A (Autor) Outra

Revista

Título: Royal Society Open Science

Vol. 7

ISSN: 2054-5703

Editora: The Royal Society

Indexação

ISI Web of Knowledge - 30 Citações

Scopus - 33 Citações

Outras Informações

ID Authenticus: P-00R-V6A

DOI: 10.1098/rsos.191809

Abstract (EN): 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.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 32