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Density gradients for the exchange energy of electrons in two dimensions

Authors: S. Pittalis, E. Räsänen, J.G. Vilhena, and M.A.L. Marques

Ref.: Phys. Rev. A 79, 012503 (2009)

Abstract: We present 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 been not yet 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 four with respect to the simple local density approximation.

Citations: 28 (Google scholar)

DOI: 10.1103/PhysRevA.79.012503

URL: arxiv.org

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Bibtex:

@article{Pittalis_2009,
	doi = {10.1103/physreva.79.012503},
	url = {https://doi.org/10.1103%2Fphysreva.79.012503},
	year = 2009,
	month = {jan},
	publisher = {American Physical Society ({APS})},
	volume = {79},
	number = {1},
	author = {Stefano Pittalis and Esa Räsänen and Jos{\'{e}} G. Vilhena and Miguel A. L. Marques},
	title = {Density gradients for the exchange energy of electrons in two dimensions},
	journal = {Physical Review A}
}