ArticleNanomaterials (Basel, Switzerland)2022
Electronic Properties of Hexagonal Graphene Quantum Rings from TAO-DFT.
Article in Nanomaterials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed, 7 citations in OpenAlex.
- Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.Journal of chemical theory and computation · 2025Article
- Special Issue "Theoretical Calculation and Molecular Modeling of Nanomaterials".Nanomaterials (Basel, Switzerland) · 2023Article
- TAO-DFT with the Polarizable Continuum Model.Nanomaterials (Basel, Switzerland) · 2023Article
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Authors and funding
2 authors at 1 institution in 1 country.
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Abstract
The reliable prediction of electronic properties associated with graphene nanosystems can be challenging for conventional electronic structure methods, such as Kohn-Sham (KS) density functional theory (DFT), due to the presence of strong static correlation effects in these systems. To address this challenge, TAO (thermally assisted occupation) DFT has been recently proposed. In the present study, we employ TAO-DFT to predict the electronic properties of
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