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physics.chem-ph2019★ 69 cited
Stretched or noded orbital densities and self-interaction correction in density functional theory
Chandra Shahi, Puskar Bhattarai, Kamal Wagle +17
Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not o…
physics.chem-ph2019★ 48 cited
Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?
Biswajit Santra, John P. Perdew
Semi-local density functionals for the exchange-correlation energy of a many-electron system cannot be exact for all one-electron densities. In 1981, Perdew and Zunger (PZ) subtrac…