Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 14, Issue 10, Pages 5027-5039Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.8b00628
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Funding
- National Natural Science Foundation of China via Science Center for Luminescence from Molecular Aggregates (CELMA) [21788102, 91622121]
- Ministry of Science and Technology of the People's Republic of China [2017YFA0204501]
- U.S. National Science Foundation [CHE-1665333]
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We implement and apply time-dependent density matrix renormalization group (TD-DMRG) algorithms at zero and finite temperature to compute the linear absorption and fluorescence spectra of molecular aggregates. Our implementation is within a matrix product state/operator framework with an explicit treatment of the excitonic and vibrational degrees of freedom, and it uses the locality of the Hamiltonian in the zero-exciton space to improve the efficiency and accuracy of the calculations. We demonstrate the power of the method by calculations on several molecular aggregate models, comparing our results against those from multilayer multiconfiguration time-dependent Hartree and n-particle approximations. We find that TD-DMRG provides an accurate and efficient route to calculate the spectrum of molecular aggregates.
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