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Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method

Brueggemann, Ben; Persson, Petter LU ; Meyer, Hans-Dieter and Maya, Volkhard (2008) In Chemical Physics 347(1-3). p.152-165
Abstract
A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang-Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindblad-form. In order to calculate the non-linear response the electric field strength is introduced into the density matrix equations used to directly determine the polarization. The whole scheme is applied to perylene as a reference case.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
density matrix theory, perylene, Hartree, density functional theory, multi configurational time dependent, transient absorption, spectroscopy
in
Chemical Physics
volume
347
issue
1-3
pages
152 - 165
publisher
Elsevier
external identifiers
  • wos:000256866700015
  • scopus:43249120931
ISSN
0301-0104
DOI
10.1016/j.chemphys.2007.11.001
language
English
LU publication?
yes
id
5d78c28c-58c7-4f90-8ad9-cbdff81ad8ce (old id 1191115)
date added to LUP
2008-09-08 11:32:38
date last changed
2017-01-01 06:19:33
@article{5d78c28c-58c7-4f90-8ad9-cbdff81ad8ce,
  abstract     = {A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang-Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindblad-form. In order to calculate the non-linear response the electric field strength is introduced into the density matrix equations used to directly determine the polarization. The whole scheme is applied to perylene as a reference case.},
  author       = {Brueggemann, Ben and Persson, Petter and Meyer, Hans-Dieter and Maya, Volkhard},
  issn         = {0301-0104},
  keyword      = {density matrix theory,perylene,Hartree,density functional theory,multi configurational time dependent,transient absorption,spectroscopy},
  language     = {eng},
  number       = {1-3},
  pages        = {152--165},
  publisher    = {Elsevier},
  series       = {Chemical Physics},
  title        = {Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method},
  url          = {http://dx.doi.org/10.1016/j.chemphys.2007.11.001},
  volume       = {347},
  year         = {2008},
}