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  Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory

Putaja, A., Eich, F. G., Baldsiefen, T., & Räsänen, E. (2016). Validity of power functionals for a homogeneous electron gas in reduced-density-matrix-functional theory. Physical Review A, 93(3): 032503. doi:10.1103/PhysRevA.93.032503.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-3B12-9 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-3B13-7
Genre: Journal Article

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PhysRevA.93.032503.pdf (Publisher version), 264KB
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PhysRevA.93.032503.pdf
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http://dx.doi.org/10.1103/PhysRevA.93.032503 (Publisher version)
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http://arxiv.org/abs/1602.03624 (Preprint)
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 Creators:
Putaja, A.1, 2, Author
Eich, Florian G.3, 4, Author              
Baldsiefen, T.5, 6, Author
Räsänen, E.1, 2, Author
Affiliations:
1Nanoscience Center, Department of Physics, University of Jyväskylä, FI-40014 Jyväskylä, Finland, ou_persistent22              
2Department of Physics, Tampere University of Technology, FI-33101 Tampere, Finland, ou_persistent22              
3Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2074320              
4Department of Physics, University of Missouri-Columbia, Columbia, Missouri 65211, USA, ou_persistent22              
5Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germany, ou_persistent22              
6Jenoptik Optical Systems GmbH, Jena, Germany, ou_persistent22              

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Free keywords: Strongly Correlated Electrons
 Abstract: Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced-density-matrix-functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form f(n,n′) = (nn′)α for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power α to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition n(k) < 1 for all wave vectors k. The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for α that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at α ≳ 0.6 and at rs ≳ 10 for the density parameter, corresponding to relatively low densities.

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Language(s): eng - English
 Dates: 2015-12-302016-03-102016-03
 Publication Status: Published in print
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevA.93.032503
arXiv: 1602.03624
 Degree: -

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Title: Physical Review A
  Other : Phys. Rev. A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 93 (3) Sequence Number: 032503 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: /journals/resource/954925225012_2