Welcome to the BETA pre-release version of KITE. Our first release version is scheduled for October 2018.

KITE is an open-source Python/C++ software suitable for Large-Scale Tight-Binding (TB) quantum transport calculations. The code is shipped with the following capabilities:

• Quantum Transport: longitudinal and transverse DC conductivities at zero and finite temperature;
• Optical Properties: AC longitudinal conductivity;
• Optical Properties: nonlinear optical susceptibility [*];
• Electronic Structure: high-resolution density of states (DoS) in clean and disordered systems;
• Special Features: automated magnetic field in 2D [*];
• Special Features: lattice perturbations (e.g., strain) and ‘disorder cell’ concept for implementation of multi-orbital/-bond impurities;
• Algorithms: ultra-high-resolution CPGF full spectral (DoS);
• Algorithms: high-resolution CPGF full spectral (finite temperature response functions);
• Algorithms: ultra-high-resolution CPGF single-shot (zero temperature DC conductivity)

[*] not available in the beta pre-release

For understanding the main functionalities of the code, how to setup a model and evaluate the KITE target functions, we suggest you to check the tutorial Getting Started. More advanced calculations are explained in Examples. After downloading the repository, you can find the python scripts used throughout the tutorial under the examples folder.

Before installing the code, following prerequisites need to be satisfied:

• Eigen3

• Python (version 3.5 or newer)

• HDF5 (version 1.8.13 or newer)

• Pybinding (see the requirements)

• GCC compiler (version 4.8.1 or newer)

• Make.

After meeting prerequisites and downloading the repository you can compile the KITE code using the already available Makefiles. Please check the Makefiles first, and if required libraries/packages are installed elsewhere, edit them accordingly. For the full installation procedure, go to the Installation section.

If you would like to collaborate with us on the KITE project fill free to send us a message through the Contact form.

Simão M. João, João V. Lopes (Universidade do Porto), Tatiana G. Rappoport (Universidade Federal Rio de Janeiro), Miša Anđelković, Lucian Covaci (University of Antwerp) and Aires Ferreira (University of York).

This project is licensed under the GPL v3 License - see the LICENSE.md file for details

KITE's open source project was funded by The Royal Society through grant NA150043 "Efficient Numerical Solver for Spin, Charge and Optical Conductivity" (T. Rappoport and A. Ferreira). KITE's team thanks the partial support from EPSRC (A. Ferreira, U York), The Royal Society (UF130385) and FLAG-ERA (TRANS2DTMD, M. Anđelković and L. Covaci, U Antwerp). We thank Miguel Dias Costa (HPC expert, NUS, Singapore) and Julia Giannella (Web Designer) for technical support.