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  How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure

Finzel, K., & Kohout, M. (2013). How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure. Theoretical Chemistry Accounts, 132(11): 1392, pp. 1392-1-1392-13. doi:10.1007/s00214-013-1392-2.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E5A-5 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-9536-0
Genre: Journal Article

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 Creators:
Finzel, K.1, Author              
Kohout, M.2, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Miroslav Kohout, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863417              

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 Abstract: The electronic stress tensor is not uniquely defined. Therefore, shell indicators stemming from the quantum stress tensor may inherit this ambiguity. Based on a general formula of the stress tensor this ambiguity can be described by an external parameter lambda. Two functions derived from the quantum stress tensor have been evaluated according to their ability to serve as shell indicators. The influence of lambda is analyzed and the consequences for the representation of the atomic shell structure are discussed in detail. It is found that the trace of the stress tensor does not fully reveal the atomic shell structure. In contrast, the scaled trace (whereby the scaling function is proportional to the Thomas-Fermi kinetic energy density) produces fairly good representation of the atomic shell structure over a wide range of lambda values.

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Language(s): eng - English
 Dates: 2013-09-15
 Publication Status: Published in print
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 Table of Contents: -
 Rev. Method: -
 Identifiers: eDoc: 670761
ISI: 000325110000001
DOI: 10.1007/s00214-013-1392-2
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Title: Theoretical Chemistry Accounts
Source Genre: Journal
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Pages: - Volume / Issue: 132 (11) Sequence Number: 1392 Start / End Page: 1392-1 - 1392-13 Identifier: ISSN: 1432-881X