ArticleJournal of chemical theory and computation2023
Vertical Ionization Potentials and Electron Affinities at the Double-Hybrid Density Functional Level.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- (TD)DFT investigation of donor influence on the electronic and photovoltaic properties of D-π-A-π-A quinoxaline dyes.Journal of molecular modeling · 2026Article
- Accelerating Electrolyte Discovery Using Generative Models and Molecular Dynamics Simulations.ACS omega · 2026Article
- Scalable Correlated Local Approaches for Computing Valence and Core-Level Ionization Energies in Large Molecules.Journal of chemical theory and computation · 2026Article
- Electronic and Optical Properties of Graphene Oxide Quantum Dots: DFT Insights of Mixed Vacancy and Dopants.ACS omega · 2026Article
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- Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.Journal of chemical theory and computation · 2026Article
- Overview of Developments in the MRCC Program System.The journal of physical chemistry. A · 2025Article
- Design and Exploration of Benzene Like Azobis Triazoles for Long-range Push-Pull Photo-Switching Attributes.Journal of fluorescence · 2025Article
- Reference Energies for Valence Ionizations and Satellite Transitions.Journal of chemical theory and computation · 2024Article
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2 authors.
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Abstract
The double-hybrid (DH) time-dependent density functional theory is extended to vertical ionization potentials (VIPs) and electron affinities (VEAs). Utilizing the density fitting approximation, efficient implementations are presented for the genuine DH ansatz relying on the perturbative second-order correction, while an iterative analogue is also elaborated using our second-order algebraic-diagrammatic construction [ADC(2)]-based DH approach. The favorable computational requirements of the present schemes are discussed in detail. The performance of the recently proposed spin-component-scaled and spin-opposite-scaled (SOS) range-separated (RS) and long-range corrected (LC) DH functionals is comprehensively assessed, while popular hybrid and global DH approaches are also discussed. For the benchmark calculations, up-to-date test sets are selected with high-level coupled-cluster references. Our results show that the ADC(2)-based SOS-RS-PBE-P86 approach is the most accurate and robust functional. This method consistently outperforms the excellent SOS-ADC(2) approach for VIPs, although the results are somewhat less satisfactory for VEAs. Among the genuine DH functionals, the SOS-ωPBEPP86 approach is also recommended for describing ionization processes, but its performance is even less reliable for electron-attached states. In addition, surprisingly good results are attained by the LC hybrid ωB97X-D functional, where the corresponding occupied (unoccupied) orbital energies are retrieved as VIPs (VEAs) within the present formalism.
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