Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
(2008) In Chemical Physics 347(13). p.152165 Abstract
 A theoretical scheme is presented to calculate nonlinear 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 HuangRhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational timedependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindbladform. In order to calculate the nonlinear 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.
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/1191115
 author
 Brueggemann, Ben; Persson, Petter ^{LU} ; Meyer, HansDieter and Maya, Volkhard
 organization
 publishing date
 2008
 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
 13
 pages
 152  165
 publisher
 Elsevier
 external identifiers

 wos:000256866700015
 scopus:43249120931
 ISSN
 03010104
 DOI
 10.1016/j.chemphys.2007.11.001
 language
 English
 LU publication?
 yes
 id
 5d78c28c58c74f908ad9cbdff81ad8ce (old id 1191115)
 date added to LUP
 20080908 11:32:38
 date last changed
 20170101 06:19:33
@article{5d78c28c58c74f908ad9cbdff81ad8ce, abstract = {A theoretical scheme is presented to calculate nonlinear 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 HuangRhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational timedependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindbladform. In order to calculate the nonlinear 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, HansDieter and Maya, Volkhard}, issn = {03010104}, keyword = {density matrix theory,perylene,Hartree,density functional theory,multi configurational time dependent,transient absorption,spectroscopy}, language = {eng}, number = {13}, pages = {152165}, 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}, }