Quantum Transport

Quantum transport calculations lie at the heart of understanding and predicting electronic behavior of quantum materials. In recent years, an innovative approach using Chebyshev polynomials has emerged as a powerful tool for tackling complex quantum transport phenomena. Chebyshev polynomials offer unique advantages, including efficient numerical computation and the ability to handle both time-dependent and steady-state transport scenarios.

This research line aims to explore and advance the utilization of Chebyshev polynomials in quantum transport calculations. We seek to develop novel algorithms and computational methods that leverage the spectral properties of Chebyshev polynomials to accurately simulate electron transport in nanoscale systems. By combining the power of Chebyshev polynomial expansions with sophisticated techniques such as density functional theory (DFT), we aim to achieve high-fidelity calculations of electronic, spin and orbital and optical transport properties.

By advancing the field of quantum transport calculations using Chebyshev polynomials, this research line seeks to contribute to the fundamental understanding of electronic transport phenomena and provide valuable insights for the design and optimization of nanoscale electronic devices with enhanced functionality and performance.

Highlighted publications:

  • "KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures", Simão M. João, Miša Anđelković, Lucian Covaci, Tatiana Rappoport, João M. V. P. Lopes, Aires Ferreira; R. Soc. open sci. 7, 191809 (2020).

  • "Real-space calculation of the conductivity tensor for disordered topological matter", Jose H. Garcia, Lucian Covaci, Tatiana G. Rappoport; Phys. Rev. Lett. 114, 116602 (2015). Check our open-source software Quantum Kite as well:

  • "Decoding the DC and optical conductivities of disordered MoS2 films: an inverse problem", F. R. Duarte, S. Mukim, A. Molina-Sánchez, Tatiana G. Rappoport, M. S. Ferreira; New J. Phys. 23, 073035 (2021).