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Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
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10.1063/1.3494541
/content/aip/journal/jcp/133/15/10.1063/1.3494541
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/15/10.1063/1.3494541
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Binding energy curves of the Ar dimer calculated from EXX/RPA with PBE or revPBE ground state wave functions. Comparison is made with results obtained with CCSD(T) (Ref. 60) and the vdW density functionals [vdW-DF-04 (Ref. 32) and VV09 (Ref. 33)].

Image of FIG. 2.
FIG. 2.

(a) Binding energy curves of the Ar dimer computed with PBE (dash) and EXX/RPA (circle). For comparison, the binding curves based on PBE exchange and RPA are also shown (triangle). The slow convergence of the RPA power expansion formula [Eq. (4)] is illustrated by combining EXX with the second-(dot) and third-order (dot-dash) expansion in RPA. (b) Top: exchange contribution to the binding curve from exact exchange (solid) or PBE exchange (dash); Bottom: correlation contribution to the binding curve from the second-(dash), third-order (dot-dash) expansion, LDA plus second-order expansion (square), and the full RPA (solid). Dotted line indicates the equilibrium distance in CCSD(T). (c) and (d) are the same as (a) and (b), but obtained with revPBE.

Image of FIG. 3.
FIG. 3.

Binding energy curves of the Kr dimer calculated from EXX/RPA with PBE or revPBE ground state wave functions. Comparison is made with results obtained with CCSD(T) (Ref. 58) and the vdW density functionals [vdW-DF-04 (Ref. 32)].

Image of FIG. 4.
FIG. 4.

(a) Binding energy curves of the Kr dimer computed with PBE (dash) and EXX/RPA (circle). For comparison, the binding curves based on PBE exchange and RPA are also shown (triangle). The slow convergence of the RPA power expansion formula [Eq. (4)] is illustrated by combining EXX with the second-(dot) and third-order (dot-dash) expansion in RPA. (b) Top: exchange contribution to the binding curve from exact exchange (solid) or PBE exchange (dash); Bottom: correlation contribution to the binding curve from the second-(dash), third-order (dot-dash) expansion, LDA plus second-order expansion (square), and the full RPA (solid). Dotted line indicates the equilibrium distance in CCSD(T). (c) and (d) are the same as (a) and (b), but obtained with revPBE.

Image of FIG. 5.
FIG. 5.

Binding energy curves of the sandwich benzene dimer calculated from EXX/RPA with PBE or revPBE ground state wave functions. Comparison is made with results obtained with CCSD(T) (Ref. 9) and the vdW density functionals [vdW-DF-04 (Ref. 32)].

Image of FIG. 6.
FIG. 6.

(a) Binding energy curves of the sandwich benzene dimer computed with PBE (dash) and EXX/RPA (circle). For comparison, the binding curves based on PBE exchange and RPA are also shown (triangle). The slow convergence of the RPA power expansion formula [Eq. (4)] is illustrated by combining EXX with the second-(dot) and third-order (dot-dash) expansion in RPA. (b) Top: exchange contribution to the binding curve from exact exchange (solid) or PBE exchange (dash); Bottom: correlation contribution to the binding curve from the second-(dash), third-order (dot-dash) expansion, LDA plus second-order expansion (square), and the full RPA (solid). Dotted line indicates the equilibrium distance in CCSD(T). (c) and (d) are the same as (a) and (b), but obtained with revPBE.

Image of FIG. 7.
FIG. 7.

(a) Binding energy curves of the benzene crystal computed with PBE (dash) and EXX/RPA (circle). For comparison, the binding curves based on PBE exchange and RPA are also shown (triangle). The slow convergence of the RPA power expansion formula [Eq. (4)] is illustrated by combining EXX with the second-(dot) and third-order (dot-dash) expansion in RPA. The density is scaled by the experimental value , and the line segment indicates the range of the experimental binding energy (Ref. 62) corrected for temperature effects and zero point energy (Ref. 63). (b) Top: exchange contribution to the binding curve from exact exchange (solid) or PBE exchange (dash); Bottom: correlation contribution to the binding curve from the second-(dash), third-order (dot-dash) expansion, LDA plus second-order expansion (square), and the full RPA (solid). Dotted line indicates the equilibrium distance in CCSD(T). (c) and (d) are the same as (a) and (b), but obtained with revPBE.

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/content/aip/journal/jcp/133/15/10.1063/1.3494541
2010-10-19
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/15/10.1063/1.3494541
10.1063/1.3494541
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