ArticleThe journal of physical chemistry letters2024
Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Effects of Molecular Aggregation on Dynamic Third-Order Nonlinear Optical Responses: Oligo(thiophene-benzothiadiazole) as a Case Study.Journal of chemical theory and computation · 2026Article
- A Theoretical Investigation of the Linear and Nonlinear Optical Responses of Scandium- and Yttrium-Doped (sub-nm) Ag and Au Clusters.Materials (Basel, Switzerland) · 2026Article
- Photoreactivity of Norrish Type Photoinitiators for 3D Laser Printing via First Principles Calculations.Macromolecular rapid communications · 2025Article
- Structure of Organoboron Dyes and Multiphoton Absorption: Insights from Theory.The journal of physical chemistry letters · 2025Article
- Performance of Density Functional Approximations in Calculations of Electronic Two-Photon Transition Strengths of Fluorescent Dyes.The journal of physical chemistry. A · 2025Article
- Simulations of Two-Photon Absorption Spectra of Fluorescent Dyes: The Impact of Non-Condon Effects.Journal of chemical theory and computation · 2025Article
- Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT.Journal of chemical theory and computation · 2024Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this Letter, we present a pioneering analysis of the density functional approximations (DFAs) beyond the generalized gradient approximation (GGA) for predicting two-photon absorption (2PA) strengths of a set of push-pull π-conjugated molecules. In more detail, we have employed a variety of meta-generalized gradient approximation (meta-GGA) functionals, including SCAN, MN15, and M06-2X, to assess their accuracy in describing the 2PA properties of a chosen set of 48 organic molecules. Analytic quadratic response theory is employed for these functionals, and their performance is compared against the previously studied DFAs and reference data obtained at the coupled-cluster CC2 level combined with the resolution-of-identity approximation (RI-CC2). A detailed analysis of the meta-GGA functional performance is provided, demonstrating that they improve upon their predecessors in capturing the key electronic features of the π-conjugated two-photon absorbers. In particular, the Minnesota functional MN15 shows very promising results as it delivers pleasingly accurate chemical rankings for two-photon transition strengths and excited-state dipole moments.
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Registered trials
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