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.
Identifer | oai:union.ndltd.org:UMASS/oai:scholarworks.umass.edu:masters_theses_2-2013 |
Date | 18 December 2020 |
Creators | Williams, Ivan |
Publisher | ScholarWorks@UMass Amherst |
Source Sets | University of Massachusetts, Amherst |
Detected Language | English |
Type | text |
Format | application/pdf |
Source | Masters Theses |
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