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

• Type: Article in International Scientific Journal
• Date: 2020

Authors

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

Journal

Title: Royal Society Open Science

Vol. 7

ISSN: 2054-5703

Publisher: The Royal Society

Indexing

ISI Web of Knowledge - 30 Citations

Scopus - 33 Citations

Other information

Authenticus ID: 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.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 32