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
Jiajun RenGarnet Kin-Lic Chan

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.

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Citations

Nov 30, 2019·The Journal of Chemical Physics·Henrik R Larsson
Oct 2, 2019·Physical Review Letters·Alejandro D SomozaMartin B Plenio
Aug 6, 2020·The Journal of Chemical Physics·Sohang Kundu, Nancy Makri
Nov 11, 2019·The Journal of Chemical Physics·Jeffrey B Schriber, Francesco A Evangelista
Oct 3, 2020·The Journal of Chemical Physics·Gaurav HarshaGustavo E Scuseria
Jan 17, 2020·The Journal of Chemical Physics·Weitang LiZhigang Shuai
Jul 1, 2019·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Mar 1, 2021·The Journal of Chemical Physics·Chang Woo Kim, Ignacio Franco
Mar 24, 2021·The Journal of Chemical Physics·Sohang Kundu, Nancy Makri
Apr 4, 2021·The Journal of Chemical Physics·Sutirtha N Chowdhury, Pengfei Huo
Aug 4, 2021·The Journal of Chemical Physics·Ruojing PengGarnet Kin-Lic Chan
Apr 23, 2020·The Journal of Physical Chemistry Letters·Tong JiangZhigang Shuai
Oct 11, 2019·Journal of Chemical Theory and Computation·Alec F White, Garnet Kin-Lic Chan
Jun 4, 2020·The Journal of Physical Chemistry Letters·Weitang LiZhigang Shuai
May 9, 2019·Journal of Chemical Theory and Computation·Alberto Baiardi, Markus Reiher
Sep 23, 2021·The Journal of Physical Chemistry Letters·Tong JiangZhigang Shuai
Oct 8, 2021·Journal of Chemical Theory and Computation·Yakov BraverAndrius Gelzinis
Oct 15, 2021·The Journal of Physical Chemistry Letters·Kunni LinZhenggang Lan

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