2006
DOI: 10.1103/physrevb.73.035408
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Abstract: AbstractA practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is adopted, under planewave basis. The scheme is validated by calculating the optical absorption spectra for sodium dimer and benzene molecule.As an application of this USPP-TDDFT formalism, we compute the time evolution of a test electron packet at the Fermi energy of t…

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