| A major challenge in theoretical chemistry is finding a reliable method to calculate from first principles the electronic structure of metastable negative ions with enough accuracy to allow for quantitative predictions of their chemical reactivity. The Hohenberg-Kohn theorem that provides the foundation of ground-state DFT can be extended to the lowest-energy resonance of unbound systems. This implies the existence of a universal complex functional of the resonance density, but its functional dependence is unknown. The current work investigates model problems to gain insight into the use of the complex coordinate scaling method within a DFT framework. |
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