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Investigation of excited states of BODIPY derivatives and non-orthogonal dimers from the perspective of singlet fission.
Phys Chem Chem Phys
October 2024
Department of Chemistry, School of Chemical Sciences and Pharmacy, Central University of Rajasthan, NH-8, Bandarsindri, Ajmer, Rajasthan 305817, India.
We report state of the art electronic structure calculations RICC2 and XMCQDPT of BODIPY nonorthogonal dimers to understand the photophysical processes from the intramolecular singlet fission (iSF) perspective. We have calculated singlet, triplet and quintet states at the XMCQDPT(8,8)/cc-pVDZ level of theory and diabatic singlet states at the XMCQDPT(4,4)/cc-pVDZ level of theory. In all the systems studied, charge transfer states ((CA) and (AC)) couple strongly with locally excited ((SS)) and multiexcitonic ((TT)) states.
View Article and Find Full Text PDFTheoretical description of photoinduced electron transfer in donor-acceptor supramolecular complexes based on carbon buckybowls.
J Chem Phys
July 2024
Instituto de Ciencia Molecular (ICMol), Universitat de València, Paterna 46980, Spain.
Herein, we explore, from a theoretical perspective, the nonradiative photoinduced processes (charge separation and energy transfer) within a family of donor-acceptor supramolecular complexes based on the electron-donor truxene-tetrathiafulvalene (truxTTF) derivative and a series of curved fullerene fragments (buckybowls) of different shapes and sizes (C30H12, C32H12, and C38H14) as electron acceptors that successfully combine with truxTTF via non-covalent interactions. The resulting supramolecular complexes (truxTTF·C30H12, truxTTF·C32H12, and truxTTF·C38H14) undergo charge-separation processes upon photoexcitation through charge-transfer states involving the donor and acceptor units. Despite the not so different size of the buckybowls, they present noticeable differences in the charge-separation efficiency owing to a complex decay post-photoexcitation mechanism involving several low-lying excited states of different natures (local and charge-transfer excitations), all closely spaced in energy.
View Article and Find Full Text PDFGreedy parameter optimization for diabatic quantum annealing.
Philos Trans A Math Phys Eng Sci
January 2023
Institute of Innovative Research, Tokyo Institute of Technology, Yokohama, Kanagawa 226-8503, Japan.
A shorter processing time is desirable for quantum computation to minimize the effects of noise. We propose a simple procedure to variationally determine a set of parameters in the transverse-field Ising model for quantum annealing (QA) appended with a field along the [Formula: see text]-axis. The method consists of greedy optimization of the signs of coefficients of the [Formula: see text]-field term based on the outputs of short annealing processes.
View Article and Find Full Text PDFOptimizing counterdiabaticity by variational quantum circuits.
Philos Trans A Math Phys Eng Sci
December 2022
Department of Physical Chemistry, University of the Basque Country UPV/EHU, Apartado 644, 48080 Bilbao, Spain.
Using counterdiabatic (CD) driving-aiming at suppression of diabatic transition-in digitized adiabatic evolution has garnered immense interest in quantum protocols and algorithms. However, improving the approximate CD terms with a nested commutator ansatz is a challenging task. In this work, we propose a technique of finding optimal coefficients of the CD terms using a variational quantum circuit.
View Article and Find Full Text PDFNonadiabatic transition paths from quantum jump trajectories.
J Chem Phys
October 2022
Department of Chemistry, University of California, Berkeley, California 94720, USA.
We present a means of studying rare reactive pathways in open quantum systems using transition path theory and ensembles of quantum jump trajectories. This approach allows for the elucidation of reactive paths for dissipative, nonadiabatic dynamics when the system is embedded in a Markovian environment. We detail the dominant pathways and rates of thermally activated processes and the relaxation pathways and photoyields following vertical excitation in a minimal model of a conical intersection.
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