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Assessing the Performance of Recent Density Functionals for Bulk Solids
Gabor I. Csonka, John P. Perdew, Adrienn Ruzsinszky +5
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and…
Adiabatic-connection fluctuation-dissipation density-functional theory based on range separation
Julien Toulouse, Iann C. Gerber, Georg Jansen +2
An adiabatic-connection fluctuation-dissipation theorem approach based on a range separation of electron-electron interactions is proposed. It involves a rigorous combination of sh…
Van der Waals forces in density functional theory: perturbational long-range electron interaction corrections
Janos G. Angyan, Iann C. Gerber, Andreas Savin +1
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into accoun…