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;
• Electronic Structure: local density of states and ARPES;
• 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)

For further details on the algorithms and the implementation please consult ArXiv:1910.05194.

Getting Started

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.

Prerequisites

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, for the wavepacket functionality gcc 8.0 is needed)

• CMake

• Make.

Installing

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

Contributors

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

Authors

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).

License

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

Acknowledgments

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), Killian Murphy (Research Software Engineer, University of York, UK) and Julia Giannella (Web Designer) for technical support.