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Open Access Thesis
Electrical & Computer Engineering
Master of Science (M.S.)
Year Degree Awarded
Month Degree Awarded
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.
Williams, Ivan, "Real-Time TDDFT-Based Filtered Spectroscopy" (2020). Masters Theses. 997.