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Toward Accurate Two-Photon Absorption Spectrum Simulations: Exploring the Landscape beyond the Generalized Gradient Approximation
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0002-8707-3733
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0001-6508-8355
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0003-2729-0290
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Chemistry, Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
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2024 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 15, no 4, p. 969-974Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society (ACS) , 2024. Vol. 15, no 4, p. 969-974
National Category
Theoretical Chemistry Organic Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-343471DOI: 10.1021/acs.jpclett.3c03513ISI: 001156015800001PubMedID: 38252270Scopus ID: 2-s2.0-85184138546OAI: oai:DiVA.org:kth-343471DiVA, id: diva2:1837844
Note

QC 20240215

Available from: 2024-02-15 Created: 2024-02-15 Last updated: 2024-02-26Bibliographically approved

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Ahmadzadeh, KaranLi, XinRinkevicius, ZilvinasNorman, Patrick

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