English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In this letter we report the singlet ground state structure of the fullcarotenoid peridinin by means of variational Monte Carlo (VMC) calculations.The VMC relaxed geometry has an average bond length alternation of 0.1165(10){\AA}, larger than the values obtained by DFT (PBE, B3LYP and CAM-B3LYP) andshorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSDcalculations on a reduced peridinin model confirm the HOMO-LUMO majorcontribution of the Bu+-like (S2) bright excited state. Many Body Green'sFunction Theory (MBGFT) calculations of the vertical excitation energy of theBu+-like state for the VMC structure (VMC/MBGFT) provide excitation energy of2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). Thedependence of the excitation energy on the bond length alternation in the MBGFTand TDDFT calculations with different functionals is discussed.

Ab initio geometry and bright excitation of carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory calculations on peridinin