KITE quantum transport software: application of spectral methods in large-scale tight-binding simulations

Date: 19 February 2019

Venue: Campus Groenenborger, Building U, Room 244 - Groeneborgerlaan 171 - 2020 Antwerpen (route: UAntwerpen, Campus Groenenborger)

Time: 4:00 PM - 5:00 PM

Organization / co-organization: Condensed Matter Theory

Short description: CMT lecture presented by Misa Andelkovic

About the lecture

This lecture will be focused on the requirements, reasons, and practical ways to perform large-scale tight-binding simulations, with special attention given to KITE [1], recently developed open-source software for modelling of electronic structure and response functions of molecules, crystals and hybrid materials.

At the heart of the code is the implementation of spectral methods, a family of techniques used for solving differential equations by expanding the desired quantity in terms of basis functions (e.g. Chebyshev polynomials). After the basic introduction of spectral methods, I will focus on the optimizations used in the code for making it suitable for high performance computing (HPC). These “tricks” are allowing simulations with systems exceeding 10 billions of atomic sites.

In terms of applications, KITE is a general tight-binding code for non-interacting Hamiltonians which offers a wide range of functionalities like global and local density of states (DOS and LDOS), conductivity tensor in the linear response regime, linear and non-linear optical conductivity, wavepacket propagation, calculations of band structure etc. in systems with predefined disorder patterns, or/and in the presence of magnetic field. Therefore, I will conclude the talk with a set of hands-on examples and recently performed large-scale calculations.


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