I  U  P  A  C

News & Notices

Organizations & People

Standing Committees




..Macro. Symp.

..Solubility Data



Links of Interest

Search the Site

Home Page


Pure Appl. Chem. Vol. 72, Nos. 1-2, pp. 281-291, 2000

Special Topic Issue on the Theme of
Nanostructured Systems


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.

Back to Contents for access to full text

Page last modified 5 May 2000.
Copyright ©2000 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact web manager.