TITLE

Recursive density-matrix-spectral-moment algorithm for molecular nonlinear polarizabilities

AUTHOR(S)
Tretiak, Sergei; Chernyak, Vladimir; Mukamel, Shaul
PUB. DATE
November 1996
SOURCE
Journal of Chemical Physics;11/15/1996, Vol. 105 Issue 19, p8914
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
An iterative algorithm is developed for calculating nonlinear optical polarizabilities using a series of generalized sum rules that resemble the Lanczos algorithm and connect spectral moments of the driven single-electron density matrix to ground state charge distributions and bonding network. The size scaling and saturation of off-resonant polarizabilities (up to seventh order) of polyacetylene oligomers with up to 300 carbon atoms is analyzed in terms of collective electronic oscillators. Simple analytical expressions for size and bond-length alternation dependence of off-resonant polarizabilities are derived using a single-oscillator approximation. © 1996 American Institute of Physics.
ACCESSION #
7645311

 

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