CaltechAUTHORS
  A Caltech Library Service

Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature

Ren, Jiajun and Shuai, Zhigang and Chan, Garnet Kin-Lic (2018) Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature. Journal of Chemical Theory and Computation, 14 (10). pp. 5027-5039. ISSN 1549-9618. https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051

[img] PDF (Stability analysis of the RK4 method, the comparison of the star/chain representations in TD-DMRG, and the quantum chemistry parameters in the DSB crystal) - Supplemental Material
See Usage Policy.

2080Kb

Use this Persistent URL to link to this item: https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051

Abstract

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.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1021/acs.jctc.8b00628DOIArticle
https://pubs.acs.org/doi/suppl/10.1021/acs.jctc.8b00628PublisherSupporting Information
ORCID:
AuthorORCID
Ren, Jiajun0000-0002-1508-4943
Shuai, Zhigang0000-0003-3867-2331
Chan, Garnet Kin-Lic0000-0001-8009-6038
Additional Information:© 2018 American Chemical Society. Received: June 20, 2018; Published: August 27, 2018. Support for J.R. and Z.S. is from the National Natural Science Foundation of China via Science Center for Luminescence from Molecular Aggregates (CELMA) grant no. 21788102 and via grant no. 91622121, and Ministry of Science and Technology of the People’s Republic of China via grant no. 2017YFA0204501. Support for G.K.C. is from the U.S. National Science Foundation via grant no. CHE-1665333. J.R. is grateful to Dr. Zhendong Li, Dr. Enrico Ronca, and Chong Sun for stimulating discussions; and to Dr. Wenqiang Li for providing the quantum chemistry parameters of the DSB crystal. The authors declare no competing financial interest.
Funders:
Funding AgencyGrant Number
National Natural Science Foundation of China21788102
National Natural Science Foundation of China91622121
Ministry of Science and Technology (China)2017YFA0204501
NSFCHE-1665333
Issue or Number:10
Record Number:CaltechAUTHORS:20181101-103738051
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20181101-103738051
Official Citation:Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature. Jiajun Ren, Zhigang Shuai, and Garnet Kin-Lic Chan. Journal of Chemical Theory and Computation 2018 14 (10), 5027-5039. DOI: 10.1021/acs.jctc.8b00628
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90559
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:01 Nov 2018 17:50
Last Modified:03 Oct 2019 20:26

Repository Staff Only: item control page