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

Go to Scalability & Speed

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.

Go to 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.

"KITE is powered by the same Green's function-based polynomial approach that has enabled us to treat record-large tight-binding models with 3.6 billion atoms in recently published work. The capability to deal with giant computational domains is essential in many research problems, from studies of quantum criticality in disordered lattices to simulations of electron transport in real-size devices made from two-dimensional crystals. KITE's project is a dream come true: a user-friendly open-source software combining state-of-the-art tight-binding methods and advanced spectral algorithms that hold the promise of opening new venues in computational modelling." (Aires Ferreira, Royal Society URF & Associate Professor of Physics, University of York, UK)

Our Team

Research and Development

Aires Ferreira

University of York
Quantum Transport Theory, Spectral Expansions & Algorithm Design

Tatiana Rappoport

Federal University of Rio de Janeiro
Quantum Transport Simulation, GPU Computing, Web Design & Applications

João M. V. P. Lopes

Universidade do Porto
Quantum Transport Simulation & Lead of KITE’s Development

Lucian Covaci

Universiteit Antwerpen
Quantum Transport Applications, Code Development & Python Interface

Miša Anđelković

Universiteit Antwerpen
Quantum Transport Applications, Code Development & Python Interface

Simão Meneses João

Universidade do Porto
Quantum Transport Applications & Code Development