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cond-mat.other2018★ 12 cited
Approximate energy functionals for one-body reduced density matrix functional theory from many-body perturbation theory
Klaas J. H. Giesbertz, Anna-Maija Uimonen, Robert van Leeuwen
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point…
cond-mat.other2012★ 16 cited
Towards non-local density functionals by explicit modeling of the exchange-correlation hole in inhomogeneous systems
Klaas J. H. Giesbertz, Robert van Leeuwen, Ulf von Barth
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The…