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ORCID

https://orcid.org/0000-0001-9887-5072

Access Type

Open Access Thesis

Document Type

thesis

Embargo Period

6-24-2020

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.

First Advisor

Eric Polizzi

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