Scalable atomistic simulations of quantum electron transport using empirical pseudopotentials

DOI10.1016/J.CPC.2019.06.009MaRDI QIDQ2696519zbMATH OpenOpenAlexWikidataFDO

Authors Maarten L. Van de Put, Massimo V. Fischetti, William G. Vandenberghe

Publication date 14 April 2023

Published in Computer Physics Communications (Search for Journal in Brave)

Copyright license Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Full work available at URL https://arxiv.org/abs/1903.00548

zbMATH Keywords

Bloch wavesempirical pseudopotentialsfinite elementsquantum electron transport

Mathematics Subject Classification ID

Optics, electromagnetic theory (78-XX) Statistical mechanics, structure of matter (82-XX)

Cites work

• A hybrid classical-quantum transport model for the simulation of carbon nanotube transistors
• Extension and optimization of the FIND algorithm: Computing Green's and less-than Green's functions
• Forces in Molecules
• GENERALIZED FINITE ELEMENT METHODS — MAIN IDEAS, RESULTS AND PERSPECTIVE
• Subband decomposition approach for the simulation of quantum electron transport in nanostructures
• Symmetric Linearizations for Matrix Polynomials
• TetGen, a Delaunay-based quality tetrahedral mesh generator
• The design and analysis of the generalized finite element method
• The partition of unity finite element method: basic theory and applications
• Wave Functions in a Periodic Potential

Cited in

(2)

• Scalable GW software for quasiparticle properties using openatom
• Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves

Describes a project that uses

Uses Software

• PyAMG
• GitHub

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