MSUM Physics/Astronomy Seminar Series Presents:
Calculation of Optical Absorption Spectra of Large Molecules and Quantum Dots
By Deyan Mihaylov, MSUM Alum, Ph.D. student, NDSU Department of Physics
Friday, Mar. 14
325 Hagen Hall
Density Functional Theory (DFT), despite its ad hoc origins, is currently the most widely used computational technique for predicting the ground state properties of large molecules. The theory was formulated decades ago but due to its large demand for computational resources, it has only recently been gaining popularity. Nevertheless, DFT is now the backbone of modern-day computational chemistry. However, although remarkably successful in computing ground-state properties, the theory has some drawbacks when it comes to predicting excited state properties. The following talk proposes using the ground-state wave functions obtained from DFT (Kohn-Sham wave functions) in combination with the Bethe-Salpeter Equation (obtained directly from the theory of Second Quantization) in order to better approximate excitonic effects.