Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices
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Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices. / Svejstrup, Waldemar; Maiani, Andrea; Van Hoogdalem, Kevin; Flensberg, Karsten.
I: Semiconductor Science and Technology, Bind 38, Nr. 4, 045004, 01.04.2023.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Orbital-free approach for large-scale electrostatic simulations of quantum nanoelectronics devices
AU - Svejstrup, Waldemar
AU - Maiani, Andrea
AU - Van Hoogdalem, Kevin
AU - Flensberg, Karsten
PY - 2023/4/1
Y1 - 2023/4/1
N2 - 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 (TF) approximation, which provides quick approximate results, and the Schrodinger-Poisson (SP) method, which better takes into account quantum mechanical effects. The mentioned methods suffer from relevant shortcomings: the TF method fails to take into account quantum confinement effects that are crucial in heterostructures, while the SP 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.
AB - 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 (TF) approximation, which provides quick approximate results, and the Schrodinger-Poisson (SP) method, which better takes into account quantum mechanical effects. The mentioned methods suffer from relevant shortcomings: the TF method fails to take into account quantum confinement effects that are crucial in heterostructures, while the SP 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.
KW - hybrid quantum devices
KW - electrostatic simulations
KW - Thomas-Fermi model
KW - Schrodinger-Poisson method
KW - orbital-free DFT
KW - semiclassical methods
KW - DENSITY-FUNCTIONAL THEORY
KW - ELECTRONIC-STRUCTURE
KW - ENERGY
KW - INVERSION
KW - LAYERS
KW - STATE
KW - GAS
U2 - 10.1088/1361-6641/acbb9a
DO - 10.1088/1361-6641/acbb9a
M3 - Journal article
VL - 38
JO - Semiconductor Science and Technology
JF - Semiconductor Science and Technology
SN - 0268-1242
IS - 4
M1 - 045004
ER -
ID: 341016231