Violations of the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>v</mml:mi></mml:math>-representability condition underlying Kohn-Sham density-functional theory
Egor Trushin, Jannis Erhard, Andreas Görling
Abstract
The authors demonstrate that Kohn-Sham density-functional theory in its original form is not applicable to many open-shell atoms because no proper Kohn-Sham model system obeying the Aufbau principle exists. Perspectives to deal with this situation are outlined.
Topics & Concepts
Density functional theoryMathematicsApplied mathematicsPhysicsQuantum mechanicsAdvanced Chemical Physics StudiesCatalysis and Oxidation ReactionsMachine Learning in Materials Science