Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices
| Autor: | Waldemar Svejstrup, Andrea Maiani, Kevin Van Hoogdalem, Karsten Flensberg |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
| Předmět: |
Condensed Matter - Mesoscale and Nanoscale Physics
Schrödinger-Poisson method hybrid quantum devices Thomas-Fermi model FOS: Physical sciences Computational Physics (physics.comp-ph) Condensed Matter Physics electrostatic simulations LAYERS STATE Electronic Optical and Magnetic Materials orbital-free DFT DENSITY-FUNCTIONAL THEORY ENERGY Schrodinger-Poisson method ELECTRONIC-STRUCTURE GAS semiclassical methods Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Materials Chemistry INVERSION Electrical and Electronic Engineering Physics - Computational Physics |
| Zdroj: | Semiconductor Science and Technology, 38(4) Svejstrup, W, Maiani, A, Van Hoogdalem, K & Flensberg, K 2023, ' Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices ', Semiconductor Science and Technology, vol. 38, no. 4, 045004 . https://doi.org/10.1088/1361-6641/acbb9a |
| ISSN: | 0268-1242 |
| DOI: | 10.1088/1361-6641/acbb9a |
| Popis: | The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread methods for this purpose are the Thomas-Fermi approximation, which provides quick approximate results, and the Schr\"odinger-Poisson method, which better takes into account quantum mechanical effects. The mentioned methods suffer from relevant shortcomings: the Thomas-Fermi method fails to take into account quantum confinement effects that are crucial in heterostructures, while the Schr\"odinger-Poisson method suffers severe scalability problems. This paper outlines the application of an orbital-free approach inspired by density functional theory. By introducing gradient terms in the kinetic energy functional, our proposed method incorporates corrections to the electronic density due to quantum confinement while it preserves the scalability of a theory that can be expressed as a functional minimization problem. This method offers a new approach to addressing large-scale electrostatic simulations of quantum nanoelectronic devices. Comment: 9+2 pages, 4 figures |
| Databáze: | OpenAIRE |
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