Webinar: Investigating Optical Properties with Materials Studio 5.5

Dr. George Fitzgerald, Lead Scientist, Accelrys

Density functional theory (DFT) provides a widely used universal framework for calculating electronic properties. This method is often to simulate analytical instruments like IR, Raman, and NMR in order to assist in the identification of unknows or in the unambiguous assignment of spectral peaks. Materials Studio 5.5 extends this to optical spectra of molecules with the implementation of Time-Dependent DFT (TDDFT) in DMol3. The inherent speed of DMol3 makes it possible to predict optical spectra for molecules with even 100s of atoms in reasonable amount of CPU time.

The implementation uses the adiabatic local exchange functional approximation (ALDA) to predict UV/visible spectra, frequency-dependent polarizabilities, and hyperpolarizabilities. Various approximations to ALDA have also been introduced to provide users with tradeoffs between speed and accuracy.

The webinar will include a brief overview of the TDDFT method with focus on the implementation in DMol3. Results for a variety of molecular systems will be presented with a comparison of the various TDDFT approximations, results, and CPU requirements.

Register Now: http://accelrys.com/events/webinars/materials-studio-55/