Hamburg 2001 – wissenschaftliches Programm

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SYOF: Organische Festkörper

SYOF 5: Poster Session

SYOF 5.5: Poster

Dienstag, 27. März 2001, 17:00–19:00, Aula S3

LD-LCAO approach applied to the calculation of the electronic properties of organic molecules — •H. Vázquez, P. Pou, R. Pérez, J. Ortega, and F. Flores — Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, E-28049 Madrid, Spain

We present a method for calculation exchange-correlation effects within a LCAO Hamiltonian. In our LD-LCAO formalism, we obtain the ground-state energy as a function of the occupancies associated with each orbital. These LD results are then used to construct the electronic self-energy operator and obtain accurate many-body levels.

We apply this formalism to the calculation of the electronic properties of organic molecules, such as benzene, anthracene and Perylene TetraCarboxylic DiAnhydride (PTCDA). Exchange, correlation and total energies, as well as HOMO and LUMO levels are given and compared to other theoretical and experimental results.