The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential

Mario Amati; Sonia Stoia; Evert Jan Baerends

doi:10.1021/acs.jctc.9b00981

December 3, 2019Journal of Chemical Theory and ComputationOpen Access

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential

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Key Points

To evaluate whether sufficiently accurate approximations of the exact Kohn–Sham potential yield stable negative ions whose highest occupied molecular orbital energy corresponds to the negative electron affinity.
Applied an accurate approximation of the exact Kohn–Sham exchange-correlation potential within density functional theory.
Calculated the highest occupied molecular orbital energy of negative ions to evaluate its agreement with the negative electron affinity.
Approximation of the exact Kohn–Sham potential successfully affords stable, bound negative ions.
Yields highest occupied molecular orbital energies that closely match minus the electron affinity.

Implication

Computational analysis reveals accurate Kohn–Sham potential approximations yield stable negative ions, indicating orbital energies reliably match electron affinities.

Abstract

, 204114] to the exact KS potential affords stable negative ions with HOMO orbital energy close to minus the electron affinity.

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Amati et al. (2019) studied this question.

synapsesocial.com/papers/6a16e2401375058a290576bf https://doi.org/10.1021/acs.jctc.9b00981

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The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential

Key Points

Implication

Abstract

Discussion

Cite This Study

The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential

Key Points

Implication

Abstract

Discussion

Cite This Study

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