Long-range density-matrix-functional theory: Application to a modified homogeneous electron gas

Journal Article · Sat May 15 00:00:00 EDT 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.81.052511· OSTI ID:21408823

Pernal, Katarzyna ^[1]

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1. Institute of Physics, Technical University of Lodz, ul. Wolczanska 219, 93-005 Lodz (Poland)

We propose a method that employs functionals of the one-electron reduced density matrix (density matrix) to capture long-range effects of electron correlation. The complementary short-range regime is treated with density functionals. In an effort to find approximations for the long-range density-matrix functional, a modified power functional is applied to the homogeneous electron gas with Coulomb interactions replaced by their corresponding long-range counterparts. For the power {beta}=1/2 and the range-separation parameter {omega}=1/r{sub s}, the functional reproduces the correlation and the kinetic correlation energies with a remarkable accuracy for intermediate and large values of r{sub s}. Analysis of the Euler equation corresponding to this functional reveals correct r{sub s} expansion of the correlation energy in the limit of large r{sub s}. The first expansion coefficient is in very good agreement with that obtained from the modified Wigner-Seitz model.

• OSTI ID: 21408823
• Journal Information: Physical Review. A, Vol. 81, Issue 5; Other Information: DOI: 10.1103/PhysRevA.81.052511; (c) 2010 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACCURACY
APPROXIMATIONS
CAPTURE
DENSITY MATRIX
ELECTRON CORRELATION
ELECTRON GAS
ELECTRONS
EQUATIONS
FUNCTIONALS
INTERACTIONS
CALCULATION METHODS
CORRELATIONS
ELEMENTARY PARTICLES
FERMIONS
FUNCTIONS
LEPTONS
MATRICES