CrossRef enabled

PAC Archives

Archive →

Pure Appl. Chem., 2000, Vol. 72, No. 1-2, pp. 281-291

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.