KITE – Quantum Transport Software

Highlights

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

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.

"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