Computational Engineering Commons^™

Real-Time Tddft-Based Filtered Spectroscopy, Ivan Williams

Masters Theses

We demonstrate the ability to simulate targeted excitation of atomistic systems using our real-time TDDFT-based simulation framework NESSIE. Traditional ap- proaches for extracting spectra through real-time TDDFT involves excitation of all frequencies via impulse requiring long simulation times and yielding poor resolution. By exciting the system with a modulated sinc pulse between the frequencies of inter- est we are able to obtain a spectral response with far more precision in a significantly shorter time frame than competing implementations.