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Träfflista för sökning "WFRF:(Jensen H.J.Aa.) "

Search: WFRF:(Jensen H.J.Aa.)

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1.
  • Norman, P., et al. (author)
  • Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
  • 2001
  • In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 115:22, s. 10323-10334
  • Journal article (peer-reviewed)abstract
    • Computationally tractable expressions for the evaluation of the linear response function in the multiconfigurational self-consistent field approximation were derived and implemented. The finite lifetime of the electronically excited states was considered and the linear response function was shown to be convergent in the whole frequency region. This was achieved through the incorporation of phenomenological damping factors that lead to complex response function values.
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2.
  • Ruud, K., et al. (author)
  • Generalized integral-screening for efficient calculations of nonlinear optical properties of large molecules
  • 1998
  • In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 108:19, s. 7973-7979
  • Journal article (peer-reviewed)abstract
    • We describe the implementation of integral screening in the integral-direct SCF calculation of cubic response functions. The screening is applied to all computational steps that involve the construction of Fock matrices or one-index transformed Fock matrices. We apply this implementation to study the length dependence of the polarizability and second hyperpolarizability of diphenylpolyenes. It is demonstrated that calculations of the second hyperpolarizability of molecules containing more than 140 atoms are now accessible by ab initio methods on a time scale that makes it of interest in real applications.
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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Norman, P. (2)
Jensen, H.J.Aa. (2)
Ågren, H (1)
Saue, T. (1)
Bishop, D. M. (1)
Oddershede, J. (1)
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Ruud, K. (1)
Helgaker, T (1)
Jonsson, D (1)
Dahle, P. (1)
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University
Royal Institute of Technology (2)
Linköping University (1)
Language
English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)

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