Our Team
KITE: accurate modelling of electronic structure and response functions of large molecules, crystals and hybrid materials
Green’s functions of complex molecules and materials are evaluated by means of an accurate real-space polynomial (spectral) expansion, which provides fine control over accuracy and energy resolution for all in-built target functions in both pristine and disordered systems.
KITE boasts a fast and highly-scalable state-of-the-art spectral algorithm, capable to treat extremely large computational domains with billions of atomic orbitals at a relatively modest computational cost. Target functions are evaluated by means of multi-threaded algorithms that can be easily optimised to specific CPU architectures.
KITE calculates a wide range of electronic properties (e.g., local DOS and optical conductivity) of empirical tight-tight binding (ETB) models with arbitrary complexity. A friendly python interface allows to easily define/import model parameters and select target functions/algorithms.