Approximate scaling properties of the density functional theory Tc for atoms
Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neu...
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Published in | The Journal of chemical physics Vol. 125; no. 17; p. 174109 |
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Main Authors | , , |
Format | Journal Article |
Language | English |
Published |
United States
07.11.2006
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Abstract | Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neutral atoms up to Z=18 and the four-electron Be-like cationic species. A model is given that describes these findings, involving a density encoding the cusp information and an effective potential going like r(-4/3). |
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AbstractList | Revealed are scaling properties for T(c)[rho], the kinetic-energy component of the correlation energy density functional for atoms, in terms of the total number of electrons N, the nuclear charge Z, and the total electron density at the nucleus rho(0). T(c) scales well as Nrho(0)/Z(8/3) for both neutral atoms up to Z=18 and the four-electron Be-like cationic species. A model is given that describes these findings, involving a density encoding the cusp information and an effective potential going like r(-4/3). |
Author | Morrison, Robert C Parr, Robert G Liu, Shubin |
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BackLink | https://www.ncbi.nlm.nih.gov/pubmed/17100431$$D View this record in MEDLINE/PubMed |
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