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Algorithms for quantum nanoscience


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Published on 28 September 2020
Description:
Theorists in the field of quantum nanoelectronics rely on numerical simulations in addition to analytical calculations. Our group at CEA Grenoble has the particularity of not only developing numerical codes for internal use, but making them widely available as polished and well- documented free software packages for the benefit of the worldwide physics community. Since 2013, our package Kwant [1] has been used in hundreds of research projects that lead to scientific publications.
Kwant can be used to simulate both idealized theoretical models as well as concrete realistic nanoelectronic devices. As an example for the latter, experimentalists have successfully used Kwant to optimize geometries of their samples. However, such simulations of realistic devices more often than not produce results that, while qualitatively correct, quantitatively do not match experiment. The prime cause for discrepancies is that currently Kwant simulations disregard electrostatic interactions between electrons.
Solving this so-called Schrödinger-Poisson problem is challenging, and particularly difficult at low temperatures. We have recently developed a very promising novel numerical approach to the problem [2]. The goal of this internship is to build on [2] to construct a robust approach that may lead to an open source package targeted at both experimentalists (for e.g. sample design) and theorists (e.g. edge reconstruction in topological materials).
This internship will take place under the supervision of Christoph Groth and Xavier Waintal within the theory group of CEA Grenoble, IRIG, PHELIQS (Photonics NanoElectronics and Quantum engineering).

Keywords:
scientific computing, quantum nanoelectronics

Required skills:
Interest in numerical algorithms and nanoelectronics, knowledge of Python

References:
[1] https://kwant-project.org/
[2] https://scipost.org/10.21468/SciPostPhys.7.3.031

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