Density gradients for the exchange energy of electrons in two dimensions

Details Density gradients for the exchange energy of electrons in two dimensions Density gradients for the exchange energy of electrons in two dimensions

2008-10-27

arxiv.org/abs/0810.4869v3

Phys. Rev. A 79, 012503 (2009)

Physics

Condensed Matter

Strongly Correlated Electrons

Scientific paper

10.1103/PhysRevA.79.012503

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been fully investigated for electrons in two dimensions. We follow the approach originally proposed by Becke for three-dimensional systems [Int. J. Quantum Chem. 23, 1915 (1983), J. Chem. Phys. 85, 7184 (1986)]. The resulting functional depends on two parameters that are adjusted to a test set of parabolically confined quantum dots. Our exchange functional is then tested on a variety of systems with promising results, reducing the error in the exchange energy by a factor of 4 with respect to the simple local density approximation.

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