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Understanding and reducing errors in density functional calculations
Min-Cheol Kim, Eunji Sim, Kieron Burke
We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the funct…
Reference electronic structure calculations in one dimension
Lucas O. Wagner, E. M. Stoudenmire, Kieron Burke +1
Large strongly correlated systems provide a challenge to modern electronic structure methods, because standard density functionals usually fail and traditional quantum chemical app…
Perspective on density functional theory
Kieron Burke
Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique…
Accuracy of density functionals for molecular electronics: the Anderson junction
Zhenfei Liu, Justin P. Bergfield, Kieron Burke +1
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperatur…