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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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On the Kohn-Sham density response in a localized basis set.

Dietrich Foerster1, Peter Koval

  • 1CPMOH, University of Bordeaux 1, 351 Cours de la Liberation, 33405 Talence, France. d.foerster@cpmoh.u-bordeaux1.fr

The Journal of Chemical Physics
|August 7, 2009
PubMed
Summary

We developed an efficient method to calculate the Kohn-Sham density response function (chi(0)) for molecular spectra. This approach offers a computational advantage over existing methods for studying excitons.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Spectroscopy

Background:

  • The Kohn-Sham density response function (chi(0)) is essential for calculating molecular spectra.
  • Existing methods for computing chi(0) can be computationally intensive, particularly for larger systems.

Purpose of the Study:

  • To construct the Kohn-Sham density response function chi(0) in an efficient orbital product basis.
  • To apply the constructed chi(0) for calculating molecular spectra using the Petersilka-Gossmann-Gross equation.
  • To assess the computational complexity and efficiency compared to existing methods.

Main Methods:

  • Construction of the Kohn-Sham density response function chi(0) in a basis of orbital products.
  • Application of chi(0) to calculate molecular spectra via the Petersilka-Gossmann-Gross equation.
  • Analysis of computational complexity, achieving O(N(2)N(omega)).

Main Results:

  • The developed construction of chi(0) has a calculational complexity of O(N(2)N(omega)).
  • Calculating molecular spectra using this chi(0) requires computational effort that also scales as O(N(2)N(omega)).
  • This scaling is more favorable than the O(N(3)) complexity of solving Casida's equations.

Conclusions:

  • The new method provides an efficient way to compute molecular spectra.
  • The approach is computationally advantageous for studying systems where chi(0) is a key component.
  • This work is beneficial for the investigation of excitons in molecular physics and related fields.