HIGH-PERFORMANCE QUANTUM TRANSPORT SOFTWARE

HIGHLIGHTS

KITE: accurate modelling of electronic structure and response functions of large molecules, crystals and hybrid materials

ACCURACY

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.

SCALABILITY & SPEED

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.

VERSATILITY

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.

Our Team