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Molecular Polarizabilities from Density Functional Theory : From Small Molecules to Light Harvesting Complexes
Lecture Series in Computer and Computational Sciences (2005)
  • Tunna Baruah, UTEP
Abstract
We review some recent applications of density-functional theory to molecules and systems of molecules where the role of polarizabilities are particularly relevant. With respect to the implementation of density-functional theory, details related to numerics and basis sets are described. We then describe how self-consistent finite-field calculations may be used to separately extract the electronic polarizability tensor and infrared intensities. We review the relationship between second-harmonic vibrational polarizabilities and molecular infrared intensities. An efficient method for describing the polarization effects in system of molecules is included and a recent application of this method to a biomimetic light-harvesting complex is discussed.
Keywords
  • Polarizabilties,
  • electronic structure,
  • Gaussian basis,
  • charge transfer
Publication Date
January 1, 2005
Citation Information
Tunna Baruah. "Molecular Polarizabilities from Density Functional Theory : From Small Molecules to Light Harvesting Complexes" Lecture Series in Computer and Computational Sciences (2005)
Available at: http://works.bepress.com/tunna_baruah/3/