Body-Ordered Approximations of Atomic Properties

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at f...

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Detalles Bibliográficos
Autores principales: Thomas, Jack, Chen, Huajie, Ortner, Christoph
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9499924/
https://www.ncbi.nlm.nih.gov/pubmed/36164458
http://dx.doi.org/10.1007/s00205-022-01809-w
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author Thomas, Jack
Chen, Huajie
Ortner, Christoph
author_facet Thomas, Jack
Chen, Huajie
Ortner, Christoph
author_sort Thomas, Jack
collection PubMed
description We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at finite Fermi-temperature as well as for insulators at zero Fermi-temperature. We discuss potential consequences of this observation for modelling the potential energy landscape, as well as for solving the electronic structure problem.
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spelling pubmed-94999242022-09-24 Body-Ordered Approximations of Atomic Properties Thomas, Jack Chen, Huajie Ortner, Christoph Arch Ration Mech Anal Article We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or the energy has an exponential rate of convergence both at finite Fermi-temperature as well as for insulators at zero Fermi-temperature. We discuss potential consequences of this observation for modelling the potential energy landscape, as well as for solving the electronic structure problem. Springer Berlin Heidelberg 2022-08-06 2022 /pmc/articles/PMC9499924/ /pubmed/36164458 http://dx.doi.org/10.1007/s00205-022-01809-w Text en © The Author(s) 2022 https://creativecommons.org/licenses/by/4.0/Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Thomas, Jack
Chen, Huajie
Ortner, Christoph
Body-Ordered Approximations of Atomic Properties
title Body-Ordered Approximations of Atomic Properties
title_full Body-Ordered Approximations of Atomic Properties
title_fullStr Body-Ordered Approximations of Atomic Properties
title_full_unstemmed Body-Ordered Approximations of Atomic Properties
title_short Body-Ordered Approximations of Atomic Properties
title_sort body-ordered approximations of atomic properties
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9499924/
https://www.ncbi.nlm.nih.gov/pubmed/36164458
http://dx.doi.org/10.1007/s00205-022-01809-w
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AT chenhuajie bodyorderedapproximationsofatomicproperties
AT ortnerchristoph bodyorderedapproximationsofatomicproperties

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