Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

N. H. March; A. Krishtal; C. van Alsenoy; J. D. Talman

doi:10.1007/s10910-010-9741-z

Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

N. H. March
, A. Krishtal
, C. van Alsenoy
, J. D. Talman

Research output: Contribution to journal › Article › peer-review

Abstract

An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.

Original language	English (US)
Pages (from-to)	335-341
Number of pages	7
Journal	Journal of Mathematical Chemistry
Volume	49
Issue number	2
DOIs	https://doi.org/10.1007/s10910-010-9741-z
State	Published - Feb 2011
Externally published	Yes

All Science Journal Classification (ASJC) codes

General Chemistry
Applied Mathematics

Keywords

Exchange potential and exchange energy densities
Inhomogeneous electron liquid

Access to Document

10.1007/s10910-010-9741-z

Cite this

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title = "Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge",

abstract = "An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.",

keywords = "Exchange potential and exchange energy densities, Inhomogeneous electron liquid",

author = "March, \{N. H.\} and A. Krishtal and \{van Alsenoy\}, C. and Talman, \{J. D.\}",

note = "Funding Information: Acknowledgments Part of the contribution of NHM to this article was carried out at ICTP, Trieste. Thanks are due to Professor V. E. Kravtsov for the very stimulating atmosphere there, and for the generous hospitality. NHM was also supported by UA and thankis are due to Professors D. Lamoen and C. Van Alsenoy for arranging partial financial support through BOF-NOI. AK acknowledges the Fund for Scientific Research-Flanders (FWO) for a postdoctoral position. The authors gratefully acknowledge the University of Antwerp for access to CalcUA, the University{\textquoteright}s supercomputer cluster.",

year = "2011",

month = feb,

doi = "10.1007/s10910-010-9741-z",

language = "English (US)",

volume = "49",

pages = "335--341",

journal = "Journal of Mathematical Chemistry",

issn = "0259-9791",

publisher = "Springer Netherlands",

number = "2",

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TY - JOUR

T1 - Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

AU - March, N. H.

AU - Krishtal, A.

AU - van Alsenoy, C.

AU - Talman, J. D.

N1 - Funding Information: Acknowledgments Part of the contribution of NHM to this article was carried out at ICTP, Trieste. Thanks are due to Professor V. E. Kravtsov for the very stimulating atmosphere there, and for the generous hospitality. NHM was also supported by UA and thankis are due to Professors D. Lamoen and C. Van Alsenoy for arranging partial financial support through BOF-NOI. AK acknowledges the Fund for Scientific Research-Flanders (FWO) for a postdoctoral position. The authors gratefully acknowledge the University of Antwerp for access to CalcUA, the University’s supercomputer cluster.

PY - 2011/2

Y1 - 2011/2

N2 - An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.

AB - An alternative exchange energy density (eed) in DFT is first proposed, depending on the optimized exchange force (OEF). It is evaluated using a numerical form of OEF for the non-relativistic Ne-like atomic ion series for atomic number Z = 92. Comparison is made with the Dirac form of eed available analytically. Related results are also presented for Ar-like atomic ions.

KW - Exchange potential and exchange energy densities

KW - Inhomogeneous electron liquid

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UR - https://www.scopus.com/pages/publications/78751646589#tab=citedBy

U2 - 10.1007/s10910-010-9741-z

DO - 10.1007/s10910-010-9741-z

M3 - Article

AN - SCOPUS:78751646589

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VL - 49

SP - 335

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JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

IS - 2

ER -

Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge

Abstract

All Science Journal Classification (ASJC) codes

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