We developed a method to filter phonons from molecular dynamics (MD) simulations. We are able to extract phonon frequencies, polarizations and q-vectors. This method has been applied to bulk silicon and to silicon nanowires. Our results compare well to experimental data and exceed the accuracy of the Hesse matrix approach for bulk silicon. With our method we are aiming to predict and analyze Raman and Infrared spectra.
We developed a method to filter phonons from molecular dynamics (MD) simulations. We are able to extract phonon frequencies, polarizations and q-vectors. This method has been applied to bulk silicon and to silicon nanowires. Our results compare well to experimental data and exceed the accuracy of the Hesse matrix approach for bulk silicon. With our method we are aiming to predict and analyze Raman and Infrared spectra.
