Predictions of two photon absorption profiles using time-dependent density functional theory combined with SOS and CEO formalisms

Sergio Tafur, Ivan A. Mikhailov, Kevin D. Belfield, Artëm E. Masunov

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Scopus citations

Abstract

Two-photon absorption (2PA) and subsequent processes may be localized in space with a tightly focused laser beam. This property is used in a wide range of applications, including three dimensional data storage. We report theoretical studies of 5 conjugated chromophores experimentally shown to have large 2PA cross-sections. We use the Time Dependent Density Functional Theory (TD-DFT) to describe the electronic structure. The third order coupled electronic oscillator formalism is applied to calculate frequency-dependent second order hyperpolarizability. Alternatively, the sum over states formalism using state-to-state transition dipoles provided by the a posteriori Tamm-Dancoff approximation is employed. It provides new venues for qualitative interpretation and rational design of 2PA chromophores.

Original languageEnglish (US)
Title of host publicationComputational Science - ICCS 2009 - 9th International Conference, Proceedings
Pages179-188
Number of pages10
EditionPART 2
DOIs
StatePublished - Sep 17 2009
Externally publishedYes
Event9th International Conference on Computational Science, ICCS 2009 - Baton Rouge, LA, United States
Duration: May 25 2009May 27 2009

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 2
Volume5545 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Other

Other9th International Conference on Computational Science, ICCS 2009
CountryUnited States
CityBaton Rouge, LA
Period5/25/095/27/09

All Science Journal Classification (ASJC) codes

  • Theoretical Computer Science
  • Computer Science(all)

Keywords

  • Conjugated chromophores
  • Coupled electronic oscillators
  • Structure-activity relationship
  • Sum over states
  • Tamm-Dancoff approximation
  • Time-dependent density functional theory
  • Two-photon absorption

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