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Article

Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System

1
Department of Physics, University of Basel, Klingelbergstrasse 82, CH-4056 Basel, Switzerland
2
National Center for Computational Design and Discovery of Novel Materials (MARVEL), 1015 Lausanne, Switzerland
*
Author to whom correspondence should be addressed.
Condens. Matter 2021, 6(1), 9; https://doi.org/10.3390/condmat6010009
Received: 11 December 2020 / Revised: 23 January 2021 / Accepted: 7 February 2021 / Published: 20 February 2021
(This article belongs to the Section Physics of Materials)
Using fingerprints used mainly in machine learning schemes of the potential energy surface, we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many configurations implies that atomistic simulation methods, such as force fields or modern machine learning schemes, that are based on locality assumptions, are limited in accuracy. We show that the basic driving mechanism for the long range effects is charge transfer. If the charge transfer is known, locality can be recovered for certain quantities such as the band structure energy. View Full-Text
Keywords: atomic fingerprints; electronic structure; non-local effects atomic fingerprints; electronic structure; non-local effects
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MDPI and ACS Style

Parsaeifard, B.; De, D.S.; Finkler, J.A.; Goedecker, S. Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System. Condens. Matter 2021, 6, 9. https://doi.org/10.3390/condmat6010009

AMA Style

Parsaeifard B, De DS, Finkler JA, Goedecker S. Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System. Condensed Matter. 2021; 6(1):9. https://doi.org/10.3390/condmat6010009

Chicago/Turabian Style

Parsaeifard, Behnam, Deb S. De, Jonas A. Finkler, and Stefan Goedecker. 2021. "Fingerprint-Based Detection of Non-Local Effects in the Electronic Structure of a Simple Single Component Covalent System" Condensed Matter 6, no. 1: 9. https://doi.org/10.3390/condmat6010009

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