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

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 ∼ 10¹⁰). 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

SUBMITTER: Joao SM 

PROVIDER: S-EPMC7062052 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature