||I U P A C
Organizations & People
Pure Appl. Chem. Vol.
72, Nos. 1-2, pp. 281-291, 2000
Special Topic Issue on the Theme of
Localized-density-matrix method and its application to nanomaterials
GuanHua Chen*, Satoshi Yokojima, WanZhen Liang, and XiuJun Wang
*Department of Chemistry, The University of Hong Kong,
Pokfulam Road, Hong Kong
Abstract: The localized-density-matrix (LDM) method has been
developed to calculate the excited state properties of very large systems
containing thousands of atoms. It is particularly suitable for simulating
the dynamic electronic processes in nanoscale materials, and has been
applied to poly(p-phenylenevynelene) (PPV) aggregates and carbon nanotubes.
Absorption spectra of PPVs and carbon nanotubes have been calculated
and compared to the experiments.
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