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ORCID
https://orcid.org/0000-0001-9887-5072
Access Type
Open Access Thesis
Document Type
thesis
Degree Program
Electrical & Computer Engineering
Degree Type
Master of Science (M.S.)
Year Degree Awarded
2020
Month Degree Awarded
September
Abstract
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.
DOI
https://doi.org/10.7275/18238633
First Advisor
Eric Polizzi
Recommended Citation
Williams, Ivan, "Real-Time TDDFT-Based Filtered Spectroscopy" (2020). Masters Theses. 997.
https://doi.org/10.7275/18238633
https://scholarworks.umass.edu/masters_theses_2/997