We derive a power expansion of the correlation energy of weakly bound systems within the random phase approximation (RPA), in terms of the Coulomb interaction operator, and we show that the asymptotic limit of the second- and third-order terms yields the van der Waals (vdW) dispersion energy terms derived by Zaremba–Kohn and Axilrod–Teller within perturbation theory. We then show that the use of the second-order expansion of the RPA correlation energy results in rather inaccurate binding energy curves for weakly bonded systems, and discuss the implications of our findings for the development of approximate vdW density functionals. We also assess the accuracy of different exchange energy functionals used in the derivation of vdW density functionals.
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21 October 2010
Research Article|
October 19 2010
Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions
Deyu Lu;
Deyu Lu
a)
1Department of Chemistry,
University of California Davis
, Davis, California, 95616, USA
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Huy-Viet Nguyen;
Huy-Viet Nguyen
1Department of Chemistry,
University of California Davis
, Davis, California, 95616, USA
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Giulia Galli
Giulia Galli
1Department of Chemistry,
University of California Davis
, Davis, California, 95616, USA
2Department of Physics,
University of California Davis
, Davis, California, 95616, USA
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a)
Present address: Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York, 11973, USA. Electronic mail: dlu@bnl.gov.
J. Chem. Phys. 133, 154110 (2010)
Article history
Received:
June 04 2010
Accepted:
September 08 2010
Citation
Deyu Lu, Huy-Viet Nguyen, Giulia Galli; Power series expansion of the random phase approximation correlation energy: The role of the third- and higher-order contributions. J. Chem. Phys. 21 October 2010; 133 (15): 154110. https://doi.org/10.1063/1.3494541
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