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Four-body interaction energy for compressed solid krypton from quantum theory

The importance of the four-body contribution in compressed solid krypton was first evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples. All different four-atom clusters existing in the first- and... Full description

Journal Title: The Journal of Chemical Physics 28 July 2012, Vol.137(4)
Main Author: Tian, Chunling
Other Authors: Wu, Na , Liu, Fusheng , Saxena, Surendra K. , Zheng, Xingrong
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4737183
Link: http://dx.doi.org/10.1063/1.4737183
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recordid: aip_complete10.1063/1.4737183
title: Four-body interaction energy for compressed solid krypton from quantum theory
format: Article
creator:
  • Tian, Chunling
  • Wu, Na
  • Liu, Fusheng
  • Saxena, Surendra K.
  • Zheng, Xingrong
subjects:
  • Articles
ispartof: The Journal of Chemical Physics, 28 July 2012, Vol.137(4)
description: The importance of the four-body contribution in compressed solid krypton was first evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples. All different four-atom clusters existing in the first- and second-nearest neighbor shells of face-centered cubic krypton were considered, and both self-consistent-field Hartree-Fock and correlation parts of the four-body interaction were accurately determined from the ambient conditions up to eightfold volume compression. We find that the four-body interaction energy is negative at compression ratio lower than 2, where the dispersive forces play a dominant role. With increasing the compression, the four-body contribution becomes repulsive and significantly cancels the over-softening effects of the three-body potential. The obtained equation of state (EOS) was compared with the experiments and the density-functional theory calculations. It shows that combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with EOS measurements throughout the whole experimental range 0–130 GPa, and extends the prediction to 300 GPa.
language: eng
source:
identifier: ISSN: 0021-9606 ; E-ISSN: 1089-7690 ; DOI: 10.1063/1.4737183
fulltext: fulltext
issn:
  • 0021-9606
  • 1089-7690
  • 00219606
  • 10897690
url: Link


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descriptionThe importance of the four-body contribution in compressed solid krypton was first evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples. All different four-atom clusters existing in the first- and second-nearest neighbor shells of face-centered cubic krypton were considered, and both self-consistent-field Hartree-Fock and correlation parts of the four-body interaction were accurately determined from the ambient conditions up to eightfold volume compression. We find that the four-body interaction energy is negative at compression ratio lower than 2, where the dispersive forces play a dominant role. With increasing the compression, the four-body contribution becomes repulsive and significantly cancels the over-softening effects of the three-body potential. The obtained equation of state (EOS) was compared with the experiments and the density-functional theory calculations. It shows that combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with EOS measurements throughout the whole experimental range 0–130 GPa, and extends the prediction to 300 GPa.
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descriptionThe importance of the four-body contribution in compressed solid krypton was first evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples. All different four-atom clusters existing in the first- and second-nearest neighbor shells of face-centered cubic krypton were considered, and both self-consistent-field Hartree-Fock and correlation parts of the four-body interaction were accurately determined from the ambient conditions up to eightfold volume compression. We find that the four-body interaction energy is negative at compression ratio lower than 2, where the dispersive forces play a dominant role. With increasing the compression, the four-body contribution becomes repulsive and significantly cancels the over-softening effects of the three-body potential. The obtained equation of state (EOS) was compared with the experiments and the density-functional theory calculations. It shows that combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with EOS measurements throughout the whole experimental range 0–130 GPa, and extends the prediction to 300 GPa.
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abstractThe importance of the four-body contribution in compressed solid krypton was first evaluated using the many-body expansion method and the coupled cluster theory with full single and double excitations plus perturbative treatment of triples. All different four-atom clusters existing in the first- and second-nearest neighbor shells of face-centered cubic krypton were considered, and both self-consistent-field Hartree-Fock and correlation parts of the four-body interaction were accurately determined from the ambient conditions up to eightfold volume compression. We find that the four-body interaction energy is negative at compression ratio lower than 2, where the dispersive forces play a dominant role. With increasing the compression, the four-body contribution becomes repulsive and significantly cancels the over-softening effects of the three-body potential. The obtained equation of state (EOS) was compared with the experiments and the density-functional theory calculations. It shows that combination of the four-body effects with two- and three-body interactions leads to an excellent agreement with EOS measurements throughout the whole experimental range 0–130 GPa, and extends the prediction to 300 GPa.
pubAmerican Institute of Physics
doi10.1063/1.4737183
pages044108
date2012-07-28