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Bulletin of the American Physical Society

Investigating Size-Dependent Accuracy of Real-Time Time-Dependent Density Functional Theory

Karnamohit Ranka, Tim Joachim Zuehlsdorff, Makenzie R. Provorse, Christine M. Isborn

Published Mar 7, 2018• 0 citations
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AIP conference proceedings•Jan 1, 2009•0 citations
A linear‐scaling time‐dependent density functional theory is developed. The equation of motion is solved for the reduced single‐electron density matrix in the real time domain. Chebyshev expansion is used for integration in time domain. Filter diagonalization is implemented to determine the excited state energies. The locality of the reduced single‐electron density matrix is utilized to ensure computational time scales linearly with system size. We summarize these methods in this brief review.