Localized-Density-Matrix Method and Its Applications

GuanHua CHEN
Department of Chemistry
Univ. of Hong Kong

The localized-density-martix (LDM) method has been used to calculate the excited state properties of several large molecular systems. It is based on the locality nature of reduced density matrix, and has been currently implemented at the time-dependent Hartree-Fock (TDHF) or random phase approximation (RPA) level. Nuclei dynamics has been included in the LDM formalism as well. Results on Polyacetylene, Poly(p-phenylenevynelene) (PPV) aggregates, carbon nanotubes and polypeptides will be presented.